5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide

C7H10N4O5 — CID 143738390

IUPAC5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide
SMILESCCC(O)(O)c1[nH]nc(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H10N4O5/c1-2-7(13,14)5-4(11(15)16)3(6(8)12)9-10-5/h13-14H,2H2,1H3,(H2,8,12)(H,9,10)
InChIKeyIPEWIIGBDXJGOE-UHFFFAOYSA-N
MW230.18 g/mol
LogP-1.04
Rot. Bonds4

About 5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide

5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide (PubChem CID 143738390) has the molecular formula C7H10N4O5 and a molecular weight of 230.18 g/mol. Its IUPAC name is 5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide
PubChem CID143738390
Molecular FormulaC7H10N4O5
Molecular Weight230.18 g/mol
Exact Mass230.07
IUPAC Name5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide
SMILESCCC(O)(O)c1[nH]nc(C(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C7H10N4O5/c1-2-7(13,14)5-4(11(15)16)3(6(8)12)9-10-5/h13-14H,2H2,1H3,(H2,8,12)(H,9,10)
InChIKeyIPEWIIGBDXJGOE-UHFFFAOYSA-N
XLogP-1.04
TPSA155.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.18
LogP ≤ 5-1.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-Methyl-4-nitro-2H-pyrazole-3-carboxylic acid
CID 179351
5-ethyl-4-nitro-1H-pyrazole-3-carboxylic Acid
CID 11401182
4-nitro-5-(propan-2-yl)-1H-pyrazole-3-carboxylic acid
CID 12150601
4-nitro-5-propyl-1H-pyrazole-3-carboxylic acid
CID 16780612
5-Isobutyl-4-nitro-1H-pyrazole-3-carboxylic Acid
CID 10965851
3-tert-butyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 22277429
5-butyl-4-nitro-1H-pyrazol-3-carboxylic acid
CID 22277496
3-carbamoyl-4-nitro-1H-pyrazole-5-carboxylic acid
CID 143050689
3-(1,1-Dihydroxypropyl)-1-methyl-4-nitropyrazole-5-carboxamide
CID 143738386
5-tert-butyl-4-nitro-1H-pyrazole-3-carboxamide;5-tert-butyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 157496137
5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxamide;5-(2-methylpropyl)-4-nitro-1H-pyrazole-3-carboxylic acid
CID 159552439
5-butyl-4-nitro-1H-pyrazole-3-carboxamide;5-butyl-4-nitro-1H-pyrazole-3-carboxylic acid
CID 161937262

Frequently Asked Questions

What is the IUPAC name of 5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide (CID 143738390) is 5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide is CCC(O)(O)c1[nH]nc(C(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide?
The InChIKey is IPEWIIGBDXJGOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N4O5/c1-2-7(13,14)5-4(11(15)16)3(6(8)12)9-10-5/h13-14H,2H2,1H3,(H2,8,12)(H,9,10).
What are the key properties of 5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide?
5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide has a molecular weight of 230.18 g/mol, XLogP of -1.04, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,1-dihydroxypropyl)-4-nitro-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 143738390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).