N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide

C15H24N4O4 — CID 110003901

IUPACN-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
SMILESCCCc1[nH]nc(C(=O)N(C)CC2CCCCC2O)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O4/c1-3-6-11-14(19(22)23)13(17-16-11)15(21)18(2)9-10-7-4-5-8-12(10)20/h10,12,20H,3-9H2,1-2H3,(H,16,17)
InChIKeyNWLNXNPMLMUFFG-UHFFFAOYSA-N
MW324.38 g/mol
LogP1.89
Rot. Bonds6

About N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide

N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide (PubChem CID 110003901) has the molecular formula C15H24N4O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
PubChem CID110003901
Molecular FormulaC15H24N4O4
Molecular Weight324.38 g/mol
Exact Mass324.18
IUPAC NameN-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
SMILESCCCc1[nH]nc(C(=O)N(C)CC2CCCCC2O)c1[N+](=O)[O-]
InChIInChI=1S/C15H24N4O4/c1-3-6-11-14(19(22)23)13(17-16-11)15(21)18(2)9-10-7-4-5-8-12(10)20/h10,12,20H,3-9H2,1-2H3,(H,16,17)
InChIKeyNWLNXNPMLMUFFG-UHFFFAOYSA-N
XLogP1.89
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 51.89
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 N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide (CID 110003901) is N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide is CCCc1[nH]nc(C(=O)N(C)CC2CCCCC2O)c1[N+](=O)[O-].
What is the InChIKey of N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide?
The InChIKey is NWLNXNPMLMUFFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N4O4/c1-3-6-11-14(19(22)23)13(17-16-11)15(21)18(2)9-10-7-4-5-8-12(10)20/h10,12,20H,3-9H2,1-2H3,(H,16,17).
What are the key properties of N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide?
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide has a molecular weight of 324.38 g/mol, XLogP of 1.89, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 110003901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).