N-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide

C26H21ClN4O — CID 999607

IUPACN-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C26H21ClN4O/c1-17-24(26(32)28-16-21-15-19-14-20(27)12-13-23(19)29-21)25(18-8-4-2-5-9-18)30-31(17)22-10-6-3-7-11-22/h2-15,29H,16H2,1H3,(H,28,32)
InChIKeyQOXPQJNNZWCGMH-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.91
Rot. Bonds5

About N-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide

N-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide (PubChem CID 999607) has the molecular formula C26H21ClN4O and a molecular weight of 440.93 g/mol. Its IUPAC name is N-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
PubChem CID999607
Molecular FormulaC26H21ClN4O
Molecular Weight440.93 g/mol
Exact Mass440.14
IUPAC NameN-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide
SMILESCc1c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)c(-c2ccccc2)nn1-c1ccccc1
InChIInChI=1S/C26H21ClN4O/c1-17-24(26(32)28-16-21-15-19-14-20(27)12-13-23(19)29-21)25(18-8-4-2-5-9-18)30-31(17)22-10-6-3-7-11-22/h2-15,29H,16H2,1H3,(H,28,32)
InChIKeyQOXPQJNNZWCGMH-UHFFFAOYSA-N
XLogP5.91
TPSA62.71 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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(2-((1H-indazol-6-yl)methylamino)phenyl)(5-chloro-1H-indol-3-yl)methanone
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3-(3-chlorophenyl)-7-(4-methylpiperazin-1-yl)-9H-carbazole-1-carboxamide
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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide?
The IUPAC name of N-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide (CID 999607) is N-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide.
What is the SMILES notation for N-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide?
The canonical SMILES for N-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide is Cc1c(C(=O)NCc2cc3cc(Cl)ccc3[nH]2)c(-c2ccccc2)nn1-c1ccccc1.
What is the InChIKey of N-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide?
The InChIKey is QOXPQJNNZWCGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21ClN4O/c1-17-24(26(32)28-16-21-15-19-14-20(27)12-13-23(19)29-21)25(18-8-4-2-5-9-18)30-31(17)22-10-6-3-7-11-22/h2-15,29H,16H2,1H3,(H,28,32).
What are the key properties of N-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide?
N-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide has a molecular weight of 440.93 g/mol, XLogP of 5.91, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-1H-indol-2-yl)methyl]-5-methyl-1,3-diphenylpyrazole-4-carboxamide is sourced from PubChem (CID 999607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).