N-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide

C23H21N5O2 — CID 170596427

IUPACN-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(NC(=O)C3=CCCC=C3)cc2)cc1NC(=O)c1ccncc1
InChIInChI=1S/C23H21N5O2/c1-28-21(26-23(30)18-11-13-24-14-12-18)15-20(27-28)16-7-9-19(10-8-16)25-22(29)17-5-3-2-4-6-17/h3,5-15H,2,4H2,1H3,(H,25,29)(H,26,30)
InChIKeyYRGRYCQRTNWPAK-UHFFFAOYSA-N
MW399.45 g/mol
LogP3.95
Rot. Bonds5

About N-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide

N-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide (PubChem CID 170596427) has the molecular formula C23H21N5O2 and a molecular weight of 399.45 g/mol. Its IUPAC name is N-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide
PubChem CID170596427
Molecular FormulaC23H21N5O2
Molecular Weight399.45 g/mol
Exact Mass399.17
IUPAC NameN-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide
SMILESCn1nc(-c2ccc(NC(=O)C3=CCCC=C3)cc2)cc1NC(=O)c1ccncc1
InChIInChI=1S/C23H21N5O2/c1-28-21(26-23(30)18-11-13-24-14-12-18)15-20(27-28)16-7-9-19(10-8-16)25-22(29)17-5-3-2-4-6-17/h3,5-15H,2,4H2,1H3,(H,25,29)(H,26,30)
InChIKeyYRGRYCQRTNWPAK-UHFFFAOYSA-N
XLogP3.95
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-acetyl-N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]benzamide
CID 176857987
N-[3-[4-[[5-[iodo(phenyl)methyl]cyclohexa-1,5-diene-1-carbonyl]amino]phenyl]-1-methylpyrazol-5-yl]benzamide
CID 170596540
3-acetamido-N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]benzamide
CID 170596437
methyl 3-[[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]carbamoyl]benzoate
CID 170346238
N-[4-(5-benzamido-1-methylpyrazol-3-yl)phenyl]-2-(4-methylphenyl)benzamide
CID 176857902
N-[3-(4-benzamidophenyl)-1-methylpyrazol-5-yl]-2-methoxybenzamide
CID 170346252
N-(4-ethylphenyl)cyclohexa-1,5-diene-1-carboxamide
CID 145350320
methyl N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)carbamate
CID 134799813
N-(1-methyl-3-pyridin-4-ylpyrazol-5-yl)cyclopropanecarboxamide
CID 134797879
N-[3-[4-[(6-chlorocyclohexa-1,5-diene-1-carbonyl)amino]phenyl]-1-methylpyrazol-5-yl]piperidine-1-carboxamide
CID 170596512
tert-butyl N-[4-[5-[(4-methoxybenzoyl)amino]-1-methylpyrazol-3-yl]phenyl]carbamate
CID 170596502
6-chloro-N-[4-[5-(cyclohexanecarbonylamino)-1-methylpyrazol-3-yl]phenyl]cyclohexa-1,5-diene-1-carboxamide
CID 170596526

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide?
The IUPAC name of N-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide (CID 170596427) is N-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide.
What is the SMILES notation for N-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide?
The canonical SMILES for N-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide is Cn1nc(-c2ccc(NC(=O)C3=CCCC=C3)cc2)cc1NC(=O)c1ccncc1.
What is the InChIKey of N-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide?
The InChIKey is YRGRYCQRTNWPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N5O2/c1-28-21(26-23(30)18-11-13-24-14-12-18)15-20(27-28)16-7-9-19(10-8-16)25-22(29)17-5-3-2-4-6-17/h3,5-15H,2,4H2,1H3,(H,25,29)(H,26,30).
What are the key properties of N-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide?
N-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide has a molecular weight of 399.45 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(cyclohexa-1,5-diene-1-carbonylamino)phenyl]-1-methylpyrazol-5-yl]pyridine-4-carboxamide is sourced from PubChem (CID 170596427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).