4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride

C44H32Cl6F6N12O4 — CID 159767725

IUPAC4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride
SMILESCl.Clc1ccc(C2=NNCC2n2cc(Cl)cn2)cc1.N#CCN(C(=O)Cl)c1ccc(OC(F)(F)F)cc1.N#CCN(C(=O)N1CC(n2cc(Cl)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H15Cl2F3N6O2.C12H10Cl2N4.C10H6ClF3N2O2.ClH/c23-15-3-1-14(2-4-15)20-19(32-12-16(24)11-29-32)13-33(30-20)21(34)31(10-9-28)17-5-7-18(8-6-17)35-22(25,26)27;13-9-3-1-8(2-4-9)12-11(6-15-17-12)18-7-10(14)5-16-18;11-9(17)16(6-5-15)7-1-3-8(4-2-7)18-10(12,13)14;/h1-8,11-12,19H,10,13H2;1-5,7,11,15H,6H2;1-4H,6H2;1H
InChIKeyOAOJJJYUKHAENE-UHFFFAOYSA-N
MW1119.53 g/mol
LogP11.93
Rot. Bonds10

About 4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride

4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride (PubChem CID 159767725) has the molecular formula C44H32Cl6F6N12O4 and a molecular weight of 1119.53 g/mol. Its IUPAC name is 4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride.

Molecular Properties

Compound Name4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride
PubChem CID159767725
Molecular FormulaC44H32Cl6F6N12O4
Molecular Weight1119.53 g/mol
Exact Mass1116.07
IUPAC Name4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride
SMILESCl.Clc1ccc(C2=NNCC2n2cc(Cl)cn2)cc1.N#CCN(C(=O)Cl)c1ccc(OC(F)(F)F)cc1.N#CCN(C(=O)N1CC(n2cc(Cl)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C22H15Cl2F3N6O2.C12H10Cl2N4.C10H6ClF3N2O2.ClH/c23-15-3-1-14(2-4-15)20-19(32-12-16(24)11-29-32)13-33(30-20)21(34)31(10-9-28)17-5-7-18(8-6-17)35-22(25,26)27;13-9-3-1-8(2-4-9)12-11(6-15-17-12)18-7-10(14)5-16-18;11-9(17)16(6-5-15)7-1-3-8(4-2-7)18-10(12,13)14;/h1-8,11-12,19H,10,13H2;1-5,7,11,15H,6H2;1-4H,6H2;1H
InChIKeyOAOJJJYUKHAENE-UHFFFAOYSA-N
XLogP11.93
TPSA182.29 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001119.53
LogP ≤ 511.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 12056762
5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 12056763
3-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]pyrazolidine-1-carboxamide
CID 15764777
5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-methyl-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 57734053
methyl N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 57734056
5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 58639721
5-(4-chlorophenyl)-N-(cyanomethyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 59679643
5-(4-chlorophenyl)-4-[4-(1-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 59679644
5-(4-chlorophenyl)-4-[4-(2-methyltetrazol-5-yl)pyrazol-1-yl]-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 59679649
N-(2-aminoethyl)-5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 70999020
5-(4-chlorophenyl)-N-(cyanomethyl)-4-(4-cyanopyrazol-1-yl)-N-[4-(fluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 89175961
7-(4-Chlorophenyl)-6-(4-chloropyrazol-1-yl)-2-[4-(trifluoromethoxy)phenyl]-1,5,6,7-tetrahydropyrazolo[1,2-a][1,2,4]triazol-3-one
CID 141835244

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride?
The IUPAC name of 4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride (CID 159767725) is 4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride.
What is the SMILES notation for 4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride?
The canonical SMILES for 4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride is Cl.Clc1ccc(C2=NNCC2n2cc(Cl)cn2)cc1.N#CCN(C(=O)Cl)c1ccc(OC(F)(F)F)cc1.N#CCN(C(=O)N1CC(n2cc(Cl)cn2)C(c2ccc(Cl)cc2)=N1)c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride?
The InChIKey is OAOJJJYUKHAENE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15Cl2F3N6O2.C12H10Cl2N4.C10H6ClF3N2O2.ClH/c23-15-3-1-14(2-4-15)20-19(32-12-16(24)11-29-32)13-33(30-20)21(34)31(10-9-28)17-5-7-18(8-6-17)35-22(25,26)27;13-9-3-1-8(2-4-9)12-11(6-15-17-12)18-7-10(14)5-16-18;11-9(17)16(6-5-15)7-1-3-8(4-2-7)18-10(12,13)14;/h1-8,11-12,19H,10,13H2;1-5,7,11,15H,6H2;1-4H,6H2;1H.
What are the key properties of 4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride?
4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride has a molecular weight of 1119.53 g/mol, XLogP of 11.93, 10 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-[3-(4-chlorophenyl)-4,5-dihydro-1H-pyrazol-4-yl]pyrazole;5-(4-chlorophenyl)-4-(4-chloropyrazol-1-yl)-N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide;N-(cyanomethyl)-N-[4-(trifluoromethoxy)phenyl]carbamoyl chloride;hydrochloride is sourced from PubChem (CID 159767725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).