5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide

C19H24N4O4 — CID 60614214

IUPAC5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2cccc(COC3CCCC(C)C3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O4/c1-12-5-3-8-16(9-12)27-11-14-6-4-7-15(10-14)20-19(24)17-18(23(25)26)13(2)21-22-17/h4,6-7,10,12,16H,3,5,8-9,11H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyXTPQFSVIHGTVCD-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.97
Rot. Bonds6

About 5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide

5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 60614214) has the molecular formula C19H24N4O4 and a molecular weight of 372.43 g/mol. Its IUPAC name is 5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID60614214
Molecular FormulaC19H24N4O4
Molecular Weight372.43 g/mol
Exact Mass372.18
IUPAC Name5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide
SMILESCc1[nH]nc(C(=O)Nc2cccc(COC3CCCC(C)C3)c2)c1[N+](=O)[O-]
InChIInChI=1S/C19H24N4O4/c1-12-5-3-8-16(9-12)27-11-14-6-4-7-15(10-14)20-19(24)17-18(23(25)26)13(2)21-22-17/h4,6-7,10,12,16H,3,5,8-9,11H2,1-2H3,(H,20,24)(H,21,22)
InChIKeyXTPQFSVIHGTVCD-UHFFFAOYSA-N
XLogP3.97
TPSA110.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide (CID 60614214) is 5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide is Cc1[nH]nc(C(=O)Nc2cccc(COC3CCCC(C)C3)c2)c1[N+](=O)[O-].
What is the InChIKey of 5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is XTPQFSVIHGTVCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4/c1-12-5-3-8-16(9-12)27-11-14-6-4-7-15(10-14)20-19(24)17-18(23(25)26)13(2)21-22-17/h4,6-7,10,12,16H,3,5,8-9,11H2,1-2H3,(H,20,24)(H,21,22).
What are the key properties of 5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide?
5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 372.43 g/mol, XLogP of 3.97, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[3-[(3-methylcyclohexyl)oxymethyl]phenyl]-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 60614214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).