4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

C25H23ClF3N9O2 — CID 151005534

IUPAC4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCC(C)(C)n1nnc(-c2cnn(C3CN(C(=O)Nc4ccc(OC(F)(F)F)cc4)N=C3c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C25H23ClF3N9O2/c1-24(2,3)38-34-22(32-35-38)16-12-30-36(13-16)20-14-37(33-21(20)15-4-6-17(26)7-5-15)23(39)31-18-8-10-19(11-9-18)40-25(27,28)29/h4-13,20H,14H2,1-3H3,(H,31,39)
InChIKeyLUZVFVWBZYQFFT-UHFFFAOYSA-N
MW573.97 g/mol
LogP5.34
Rot. Bonds5

About 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide

4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (PubChem CID 151005534) has the molecular formula C25H23ClF3N9O2 and a molecular weight of 573.97 g/mol. Its IUPAC name is 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.

Molecular Properties

Compound Name4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
PubChem CID151005534
Molecular FormulaC25H23ClF3N9O2
Molecular Weight573.97 g/mol
Exact Mass573.16
IUPAC Name4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
SMILESCC(C)(C)n1nnc(-c2cnn(C3CN(C(=O)Nc4ccc(OC(F)(F)F)cc4)N=C3c3ccc(Cl)cc3)c2)n1
InChIInChI=1S/C25H23ClF3N9O2/c1-24(2,3)38-34-22(32-35-38)16-12-30-36(13-16)20-14-37(33-21(20)15-4-6-17(26)7-5-15)23(39)31-18-8-10-19(11-9-18)40-25(27,28)29/h4-13,20H,14H2,1-3H3,(H,31,39)
InChIKeyLUZVFVWBZYQFFT-UHFFFAOYSA-N
XLogP5.34
TPSA115.35 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.97
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

5-(4-chlorophenyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 11476831
5-(4-chlorophenyl)-N-(cyanomethyl)-4-(5-methyltetrazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide
CID 11634798
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
ethyl N-[5-(4-chlorophenyl)-4-(4-cyanopyrazol-1-yl)-3,4-dihydropyrazole-2-carbonyl]-N-[4-(trifluoromethoxy)phenyl]carbamate
CID 57734055
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
3-[4-(4-Chlorophenoxy)phenyl]-1-(2-pyrazol-1-ylethyl)-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 59485579
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The IUPAC name of 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide (CID 151005534) is 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide.
What is the SMILES notation for 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The canonical SMILES for 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is CC(C)(C)n1nnc(-c2cnn(C3CN(C(=O)Nc4ccc(OC(F)(F)F)cc4)N=C3c3ccc(Cl)cc3)c2)n1.
What is the InChIKey of 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
The InChIKey is LUZVFVWBZYQFFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClF3N9O2/c1-24(2,3)38-34-22(32-35-38)16-12-30-36(13-16)20-14-37(33-21(20)15-4-6-17(26)7-5-15)23(39)31-18-8-10-19(11-9-18)40-25(27,28)29/h4-13,20H,14H2,1-3H3,(H,31,39).
What are the key properties of 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide?
4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide has a molecular weight of 573.97 g/mol, XLogP of 5.34, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2-tert-butyltetrazol-5-yl)pyrazol-1-yl]-5-(4-chlorophenyl)-N-[4-(trifluoromethoxy)phenyl]-3,4-dihydropyrazole-2-carboxamide is sourced from PubChem (CID 151005534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).