(1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

C21H24N4O2 — CID 124558496

IUPAC(1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cccc(NC(=O)[C@]2(C)C[C@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C21H24N4O2/c1-12-18(13(2)25-24-12)23-19(26)15-5-4-6-17(10-15)22-20(27)21(3)11-14-7-8-16(21)9-14/h4-8,10,14,16H,9,11H2,1-3H3,(H,22,27)(H,23,26)(H,24,25)/t14-,16-,21+/m0/s1
InChIKeyHQAQVMMEURRGKW-WDUKFBBWSA-N
MW364.45 g/mol
LogP3.82
Rot. Bonds4

About (1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide

(1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 124558496) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is (1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound Name(1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID124558496
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC Name(1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
SMILESCc1n[nH]c(C)c1NC(=O)c1cccc(NC(=O)[C@]2(C)C[C@H]3C=C[C@H]2C3)c1
InChIInChI=1S/C21H24N4O2/c1-12-18(13(2)25-24-12)23-19(26)15-5-4-6-17(10-15)22-20(27)21(3)11-14-7-8-16(21)9-14/h4-8,10,14,16H,9,11H2,1-3H3,(H,22,27)(H,23,26)(H,24,25)/t14-,16-,21+/m0/s1
InChIKeyHQAQVMMEURRGKW-WDUKFBBWSA-N
XLogP3.82
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide with MolForge

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Related Compounds

N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 21369046
N-[3-[(3,5-dimethyl-1-phenylpyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 21369238
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-fluorobenzamide
CID 894729
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-[[2-(2-oxo-1,3-benzodioxol-5-yl)acetyl]amino]benzamide
CID 21369111
(1R,2R,4S)-N-(4-chlorophenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 6979343
N-(3,5-dimethyl-1H-pyrazol-4-yl)naphthalene-2-carboxamide
CID 43399081
(1R,2R,4S)-N-(4-methoxyphenyl)-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
CID 98122213
3-(cyclopropylsulfamoyl)-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzamide
CID 86846328
3,4-dichloro-N-(3,5-dimethyl-1H-pyrazol-4-yl)benzamide
CID 43399198
N-(3,5-dimethyl-1H-pyrazol-4-yl)-3-(2H-tetrazol-5-yl)benzamide
CID 43546652
N-(3,5-dimethyl-1H-pyrazol-4-yl)-1,3-benzodioxole-5-carboxamide
CID 43399101
3-acetamido-N-(4,5-dimethyl-1H-pyrazol-3-yl)benzamide
CID 115594898

Frequently Asked Questions

What is the IUPAC name of (1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of (1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 124558496) is (1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.
What is the SMILES notation for (1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for (1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is Cc1n[nH]c(C)c1NC(=O)c1cccc(NC(=O)[C@]2(C)C[C@H]3C=C[C@H]2C3)c1.
What is the InChIKey of (1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is HQAQVMMEURRGKW-WDUKFBBWSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-12-18(13(2)25-24-12)23-19(26)15-5-4-6-17(10-15)22-20(27)21(3)11-14-7-8-16(21)9-14/h4-8,10,14,16H,9,11H2,1-3H3,(H,22,27)(H,23,26)(H,24,25)/t14-,16-,21+/m0/s1.
What are the key properties of (1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
(1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4S)-N-[3-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 124558496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).