5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid

C18H23N7O7 — CID 161459877

IUPAC5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESNC(=O)c1n[nH]c(C2CCCC2)c1[N+](=O)[O-].O=C(O)c1n[nH]c(C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O3.C9H11N3O4/c10-9(14)7-8(13(15)16)6(11-12-7)5-3-1-2-4-5;13-9(14)7-8(12(15)16)6(10-11-7)5-3-1-2-4-5/h5H,1-4H2,(H2,10,14)(H,11,12);5H,1-4H2,(H,10,11)(H,13,14)
InChIKeyWBQRCFDTRXTOMU-UHFFFAOYSA-N
MW449.42 g/mol
LogP2.75
Rot. Bonds6

About 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid

5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid (PubChem CID 161459877) has the molecular formula C18H23N7O7 and a molecular weight of 449.42 g/mol. Its IUPAC name is 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid
PubChem CID161459877
Molecular FormulaC18H23N7O7
Molecular Weight449.42 g/mol
Exact Mass449.17
IUPAC Name5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid
SMILESNC(=O)c1n[nH]c(C2CCCC2)c1[N+](=O)[O-].O=C(O)c1n[nH]c(C2CCCC2)c1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O3.C9H11N3O4/c10-9(14)7-8(13(15)16)6(11-12-7)5-3-1-2-4-5;13-9(14)7-8(12(15)16)6(10-11-7)5-3-1-2-4-5/h5H,1-4H2,(H2,10,14)(H,11,12);5H,1-4H2,(H,10,11)(H,13,14)
InChIKeyWBQRCFDTRXTOMU-UHFFFAOYSA-N
XLogP2.75
TPSA224.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.42
LogP ≤ 52.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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Related Compounds

4-nitro-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
CID 12150601
5-Isobutyl-4-nitro-1H-pyrazole-3-carboxylic Acid
CID 10965851
4-amino-5-cyclopentyl-1H-pyrazole-3-carboxylic acid
CID 22277446
5-cyclopentyl-4-nitro-1H-pyrazol-3-carboxylic acid
CID 22277469
5-butyl-4-nitro-1H-pyrazol-3-carboxylic acid
CID 22277496
5-(1-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid
CID 69433698
5-(2-cyclohexylethyl)-4-nitro-1H-pyrazole-3-carboxylic acid
CID 69433699
5-cyclobutyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 69868694
5-cyclohexyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 141040894
5-tert-butyl-4-nitro-1H-pyrazole-3-carboxamide;5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 157496137
5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid;5-butyl-1H-pyrazole-3-carboxylic acid
CID 158527865
4-nitro-5-propan-2-yl-1H-pyrazole-3-carboxylic acid;5-propan-2-yl-1H-pyrazole-3-carboxylic acid
CID 158984165

Frequently Asked Questions

What is the IUPAC name of 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The IUPAC name of 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid (CID 161459877) is 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid.
What is the SMILES notation for 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The canonical SMILES for 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid is NC(=O)c1n[nH]c(C2CCCC2)c1[N+](=O)[O-].O=C(O)c1n[nH]c(C2CCCC2)c1[N+](=O)[O-].
What is the InChIKey of 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid?
The InChIKey is WBQRCFDTRXTOMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O3.C9H11N3O4/c10-9(14)7-8(13(15)16)6(11-12-7)5-3-1-2-4-5;13-9(14)7-8(12(15)16)6(10-11-7)5-3-1-2-4-5/h5H,1-4H2,(H2,10,14)(H,11,12);5H,1-4H2,(H,10,11)(H,13,14).
What are the key properties of 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid?
5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid has a molecular weight of 449.42 g/mol, XLogP of 2.75, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxamide;5-cyclopentyl-4-nitro-1H-pyrazole-3-carboxylic acid is sourced from PubChem (CID 161459877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).