4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride

C12H20ClN5O3 — CID 119513392

IUPAC4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride
SMILESCCCc1[nH]nc(C(=O)NCC2CCCN2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C12H19N5O3.ClH/c1-2-4-9-11(17(19)20)10(16-15-9)12(18)14-7-8-5-3-6-13-8;/h8,13H,2-7H2,1H3,(H,14,18)(H,15,16);1H
InChIKeyXWQUISGGCAHFEV-UHFFFAOYSA-N
MW317.78 g/mol
LogP1.17
Rot. Bonds6

About 4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride

4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride (PubChem CID 119513392) has the molecular formula C12H20ClN5O3 and a molecular weight of 317.78 g/mol. Its IUPAC name is 4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound Name4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride
PubChem CID119513392
Molecular FormulaC12H20ClN5O3
Molecular Weight317.78 g/mol
Exact Mass317.13
IUPAC Name4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride
SMILESCCCc1[nH]nc(C(=O)NCC2CCCN2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C12H19N5O3.ClH/c1-2-4-9-11(17(19)20)10(16-15-9)12(18)14-7-8-5-3-6-13-8;/h8,13H,2-7H2,1H3,(H,14,18)(H,15,16);1H
InChIKeyXWQUISGGCAHFEV-UHFFFAOYSA-N
XLogP1.17
TPSA112.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 51.17
H-Bond Donors ≤ 53
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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Related Compounds

N-[2-(methylamino)ethyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 119503128
4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
CID 119352511
5-nitro-N-(pyrrolidin-2-ylmethyl)-1H-indazole-3-carboxamide
CID 119510662
(3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119579590
(4-aminopiperidin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119375799
3-methyl-2-nitro-N-(pyrrolidin-2-ylmethyl)benzamide
CID 62540214
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 110003901
4-ethyl-N-(pyrrolidin-2-ylmethyl)thiadiazole-5-carboxamide;hydrochloride
CID 119510567
[3-(methylaminomethyl)pyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
CID 119541339
4-ethyl-3-nitro-N-(pyrrolidin-2-ylmethyl)benzamide;hydrochloride
CID 119514180
4-methyl-N-(pyrrolidin-2-ylmethyl)thiadiazole-5-carboxamide
CID 62541807
4-ethyl-5-propyl-N-(pyrrolidin-2-ylmethyl)thiophene-2-carboxamide;hydrochloride
CID 119511984

Frequently Asked Questions

What is the IUPAC name of 4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of 4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride (CID 119513392) is 4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for 4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for 4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride is CCCc1[nH]nc(C(=O)NCC2CCCN2)c1[N+](=O)[O-].Cl.
What is the InChIKey of 4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride?
The InChIKey is XWQUISGGCAHFEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3.ClH/c1-2-4-9-11(17(19)20)10(16-15-9)12(18)14-7-8-5-3-6-13-8;/h8,13H,2-7H2,1H3,(H,14,18)(H,15,16);1H.
What are the key properties of 4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride?
4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride has a molecular weight of 317.78 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119513392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).