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

C21H24N4O2 — CID 21369046

IUPACN-[4-[(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)c1ccc(NC(=O)C2(C)CC3C=CC2C3)cc1
InChIInChI=1S/C21H24N4O2/c1-12-18(13(2)25-24-12)23-19(26)15-5-8-17(9-6-15)22-20(27)21(3)11-14-4-7-16(21)10-14/h4-9,14,16H,10-11H2,1-3H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyPGJDMQKZIQJPCJ-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.82
Rot. Bonds4

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

N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 21369046) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide
PubChem CID21369046
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[4-[(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)c1ccc(NC(=O)C2(C)CC3C=CC2C3)cc1
InChIInChI=1S/C21H24N4O2/c1-12-18(13(2)25-24-12)23-19(26)15-5-8-17(9-6-15)22-20(27)21(3)11-14-4-7-16(21)10-14/h4-9,14,16H,10-11H2,1-3H3,(H,22,27)(H,23,26)(H,24,25)
InChIKeyPGJDMQKZIQJPCJ-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The IUPAC name of N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 21369046) is N-[4-[(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 N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The canonical SMILES for N-[4-[(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)c1ccc(NC(=O)C2(C)CC3C=CC2C3)cc1.
What is the InChIKey of N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
The InChIKey is PGJDMQKZIQJPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c1-12-18(13(2)25-24-12)23-19(26)15-5-8-17(9-6-15)22-20(27)21(3)11-14-4-7-16(21)10-14/h4-9,14,16H,10-11H2,1-3H3,(H,22,27)(H,23,26)(H,24,25).
What are the key properties of N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide?
N-[4-[(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 N-[4-[(3,5-dimethyl-1H-pyrazol-4-yl)carbamoyl]phenyl]-2-methylbicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 21369046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).