N-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide

C26H20BrCl2N7O — CID 66772344

IUPACN-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1ccc(Br)cc1
InChIInChI=1S/C26H20BrCl2N7O/c1-15(16-6-10-18(27)11-7-16)30-26(37)24-20(14-23-31-34-35-32-23)25(17-8-12-19(28)13-9-17)36(33-24)22-5-3-2-4-21(22)29/h2-13,15H,14H2,1H3,(H,30,37)(H,31,32,34,35)/t15-/m0/s1
InChIKeyNOCWJUJTGMYQQZ-HNNXBMFYSA-N
MW597.30 g/mol
LogP6.20
Rot. Bonds7

About N-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide

N-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide (PubChem CID 66772344) has the molecular formula C26H20BrCl2N7O and a molecular weight of 597.30 g/mol. Its IUPAC name is N-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide
PubChem CID66772344
Molecular FormulaC26H20BrCl2N7O
Molecular Weight597.30 g/mol
Exact Mass595.03
IUPAC NameN-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide
SMILESC[C@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1ccc(Br)cc1
InChIInChI=1S/C26H20BrCl2N7O/c1-15(16-6-10-18(27)11-7-16)30-26(37)24-20(14-23-31-34-35-32-23)25(17-8-12-19(28)13-9-17)36(33-24)22-5-3-2-4-21(22)29/h2-13,15H,14H2,1H3,(H,30,37)(H,31,32,34,35)/t15-/m0/s1
InChIKeyNOCWJUJTGMYQQZ-HNNXBMFYSA-N
XLogP6.20
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500597.30
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide?
The IUPAC name of N-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide (CID 66772344) is N-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide is C[C@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1Cc1nn[nH]n1)c1ccc(Br)cc1.
What is the InChIKey of N-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide?
The InChIKey is NOCWJUJTGMYQQZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H20BrCl2N7O/c1-15(16-6-10-18(27)11-7-16)30-26(37)24-20(14-23-31-34-35-32-23)25(17-8-12-19(28)13-9-17)36(33-24)22-5-3-2-4-21(22)29/h2-13,15H,14H2,1H3,(H,30,37)(H,31,32,34,35)/t15-/m0/s1.
What are the key properties of N-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide?
N-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide has a molecular weight of 597.30 g/mol, XLogP of 6.20, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-bromophenyl)ethyl]-1-(2-chlorophenyl)-5-(4-chlorophenyl)-4-(2H-tetrazol-5-ylmethyl)pyrazole-3-carboxamide is sourced from PubChem (CID 66772344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).