(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide

C23H24Cl2FN3O2 — CID 59850335

IUPAC(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)N[C@@H]2CCCC[C@H]2O)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H24Cl2FN3O2/c1-13-21(23(31)27-18-4-2-3-5-20(18)30)28-29(19-11-8-15(24)12-17(19)25)22(13)14-6-9-16(26)10-7-14/h6-13,18,20,22,30H,2-5H2,1H3,(H,27,31)/t13-,18+,20+,22+/m0/s1
InChIKeyCSQFNGACQJZMKV-JYCIPLEDSA-N
MW464.37 g/mol
LogP5.11
Rot. Bonds4

About (3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide

(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide (PubChem CID 59850335) has the molecular formula C23H24Cl2FN3O2 and a molecular weight of 464.37 g/mol. Its IUPAC name is (3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide.

Molecular Properties

Compound Name(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
PubChem CID59850335
Molecular FormulaC23H24Cl2FN3O2
Molecular Weight464.37 g/mol
Exact Mass463.12
IUPAC Name(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide
SMILESC[C@H]1C(C(=O)N[C@@H]2CCCC[C@H]2O)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(F)cc1
InChIInChI=1S/C23H24Cl2FN3O2/c1-13-21(23(31)27-18-4-2-3-5-20(18)30)28-29(19-11-8-15(24)12-17(19)25)22(13)14-6-9-16(26)10-7-14/h6-13,18,20,22,30H,2-5H2,1H3,(H,27,31)/t13-,18+,20+,22+/m0/s1
InChIKeyCSQFNGACQJZMKV-JYCIPLEDSA-N
XLogP5.11
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.37
LogP ≤ 55.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The IUPAC name of (3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide (CID 59850335) is (3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide.
What is the SMILES notation for (3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The canonical SMILES for (3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide is C[C@H]1C(C(=O)N[C@@H]2CCCC[C@H]2O)=NN(c2ccc(Cl)cc2Cl)[C@H]1c1ccc(F)cc1.
What is the InChIKey of (3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
The InChIKey is CSQFNGACQJZMKV-JYCIPLEDSA-N. The full InChI is InChI=1S/C23H24Cl2FN3O2/c1-13-21(23(31)27-18-4-2-3-5-20(18)30)28-29(19-11-8-15(24)12-17(19)25)22(13)14-6-9-16(26)10-7-14/h6-13,18,20,22,30H,2-5H2,1H3,(H,27,31)/t13-,18+,20+,22+/m0/s1.
What are the key properties of (3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide?
(3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide has a molecular weight of 464.37 g/mol, XLogP of 5.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-2-(2,4-dichlorophenyl)-3-(4-fluorophenyl)-N-[(1R,2R)-2-hydroxycyclohexyl]-4-methyl-3,4-dihydropyrazole-5-carboxamide is sourced from PubChem (CID 59850335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).