(3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride

C12H20ClN5O3 — CID 119579590

IUPAC(3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCCCc1[nH]nc(C(=O)N2CCNC(C)C2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C12H19N5O3.ClH/c1-3-4-9-11(17(19)20)10(15-14-9)12(18)16-6-5-13-8(2)7-16;/h8,13H,3-7H2,1-2H3,(H,14,15);1H
InChIKeyLJECIPQMAJJFJX-UHFFFAOYSA-N
MW317.78 g/mol
LogP1.13
Rot. Bonds4

About (3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride

(3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride (PubChem CID 119579590) has the molecular formula C12H20ClN5O3 and a molecular weight of 317.78 g/mol. Its IUPAC name is (3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride.

Molecular Properties

Compound Name(3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride
PubChem CID119579590
Molecular FormulaC12H20ClN5O3
Molecular Weight317.78 g/mol
Exact Mass317.13
IUPAC Name(3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride
SMILESCCCc1[nH]nc(C(=O)N2CCNC(C)C2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C12H19N5O3.ClH/c1-3-4-9-11(17(19)20)10(15-14-9)12(18)16-6-5-13-8(2)7-16;/h8,13H,3-7H2,1-2H3,(H,14,15);1H
InChIKeyLJECIPQMAJJFJX-UHFFFAOYSA-N
XLogP1.13
TPSA104.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.78
LogP ≤ 51.13
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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Related Compounds

(4-aminopiperidin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride
CID 119375799
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CID 119486165
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone
CID 120810005
N-(2-aminoethyl)-1-(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)piperidine-3-carboxamide
CID 119481533
4-nitro-5-propyl-N-(pyrrolidin-2-ylmethyl)-1H-pyrazole-3-carboxamide;hydrochloride
CID 119513392
2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 119350056
(3,5-dimethyl-1H-pyrazol-4-yl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 104976335
(3-methylpiperazin-1-yl)-(4-methylthiadiazol-5-yl)methanone
CID 65447853
[(3R)-3-methylpiperazin-1-yl]-(4-methylthiadiazol-5-yl)methanone
CID 81428397
(4-nitro-5-propyl-1H-pyrazol-3-yl)-spiro[2H-indole-3,1'-cyclopropane]-1-ylmethanone
CID 99774409
N-[2-(methylamino)ethyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 119503128
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 110003901

Frequently Asked Questions

What is the IUPAC name of (3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The IUPAC name of (3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride (CID 119579590) is (3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride.
What is the SMILES notation for (3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The canonical SMILES for (3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride is CCCc1[nH]nc(C(=O)N2CCNC(C)C2)c1[N+](=O)[O-].Cl.
What is the InChIKey of (3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride?
The InChIKey is LJECIPQMAJJFJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O3.ClH/c1-3-4-9-11(17(19)20)10(15-14-9)12(18)16-6-5-13-8(2)7-16;/h8,13H,3-7H2,1-2H3,(H,14,15);1H.
What are the key properties of (3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride?
(3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride has a molecular weight of 317.78 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methylpiperazin-1-yl)-(4-nitro-5-propyl-1H-pyrazol-3-yl)methanone;hydrochloride is sourced from PubChem (CID 119579590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).