1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide

C27H20Cl2N4O2 — CID 46224978

IUPAC1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide
SMILESN#CCc1c(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H20Cl2N4O2/c28-18-11-9-16(10-12-18)26-20(13-14-30)25(32-33(26)22-8-4-3-7-21(22)29)27(35)31-24-19-6-2-1-5-17(19)15-23(24)34/h1-12,23-24,34H,13,15H2,(H,31,35)/t23-,24+/m0/s1
InChIKeyDJNKCVXTFMFDJK-BJKOFHAPSA-N
MW503.39 g/mol
LogP5.30
Rot. Bonds5

About 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide

1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide (PubChem CID 46224978) has the molecular formula C27H20Cl2N4O2 and a molecular weight of 503.39 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide.

Molecular Properties

Compound Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide
PubChem CID46224978
Molecular FormulaC27H20Cl2N4O2
Molecular Weight503.39 g/mol
Exact Mass502.10
IUPAC Name1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide
SMILESN#CCc1c(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1
InChIInChI=1S/C27H20Cl2N4O2/c28-18-11-9-16(10-12-18)26-20(13-14-30)25(32-33(26)22-8-4-3-7-21(22)29)27(35)31-24-19-6-2-1-5-17(19)15-23(24)34/h1-12,23-24,34H,13,15H2,(H,31,35)/t23-,24+/m0/s1
InChIKeyDJNKCVXTFMFDJK-BJKOFHAPSA-N
XLogP5.30
TPSA90.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.39
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide?
The IUPAC name of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide (CID 46224978) is 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide.
What is the SMILES notation for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide?
The canonical SMILES for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide is N#CCc1c(C(=O)N[C@@H]2c3ccccc3C[C@@H]2O)nn(-c2ccccc2Cl)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide?
The InChIKey is DJNKCVXTFMFDJK-BJKOFHAPSA-N. The full InChI is InChI=1S/C27H20Cl2N4O2/c28-18-11-9-16(10-12-18)26-20(13-14-30)25(32-33(26)22-8-4-3-7-21(22)29)27(35)31-24-19-6-2-1-5-17(19)15-23(24)34/h1-12,23-24,34H,13,15H2,(H,31,35)/t23-,24+/m0/s1.
What are the key properties of 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide?
1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide has a molecular weight of 503.39 g/mol, XLogP of 5.30, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(cyanomethyl)-N-[(1R,2S)-2-hydroxy-2,3-dihydro-1H-inden-1-yl]pyrazole-3-carboxamide is sourced from PubChem (CID 46224978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).