N-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride

C14H26ClN5O3 — CID 119660238

IUPACN-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
SMILESCCCc1[nH]nc(C(=O)N(C)CCC(N)C(C)C)c1[N+](=O)[O-].Cl
InChIInChI=1S/C14H25N5O3.ClH/c1-5-6-11-13(19(21)22)12(17-16-11)14(20)18(4)8-7-10(15)9(2)3;/h9-10H,5-8,15H2,1-4H3,(H,16,17);1H
InChIKeyLKYHSNFLARUTCR-UHFFFAOYSA-N
MW347.85 g/mol
LogP2.14
Rot. Bonds8

About N-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride

N-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride (PubChem CID 119660238) has the molecular formula C14H26ClN5O3 and a molecular weight of 347.85 g/mol. Its IUPAC name is N-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
PubChem CID119660238
Molecular FormulaC14H26ClN5O3
Molecular Weight347.85 g/mol
Exact Mass347.17
IUPAC NameN-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
SMILESCCCc1[nH]nc(C(=O)N(C)CCC(N)C(C)C)c1[N+](=O)[O-].Cl
InChIInChI=1S/C14H25N5O3.ClH/c1-5-6-11-13(19(21)22)12(17-16-11)14(20)18(4)8-7-10(15)9(2)3;/h9-10H,5-8,15H2,1-4H3,(H,16,17);1H
InChIKeyLKYHSNFLARUTCR-UHFFFAOYSA-N
XLogP2.14
TPSA118.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.85
LogP ≤ 52.14
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

N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119655788
N-[(2-hydroxycyclohexyl)methyl]-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 110003901
N-(3-amino-4-methylpentyl)-N-methyl-1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carboxamide;hydrochloride
CID 119657524
N-(3-amino-4-methylpentyl)-N-methyl-1H-indazole-3-carboxamide
CID 81484244
2-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 119350056
N-[2-(methylamino)ethyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 119503128
4-amino-N-[2-(dimethylamino)ethyl]-N-methyl-5-propyl-1H-pyrazole-3-carboxamide
CID 63694582
N-(3-amino-4-methylpentyl)-N-methyl-5-nitrofuran-2-carboxamide;hydrochloride
CID 119658346
N-(3-amino-4-methylpentyl)-N,5-dimethyl-4-nitrothiophene-2-carboxamide;hydrochloride
CID 119659634
N-(3-amino-4-methylpentyl)-N-methyl-1H-pyrazole-5-carboxamide;hydrochloride
CID 119658630
N-(3-amino-4-methylpentyl)-N-methyl-6-oxo-1H-pyrazine-3-carboxamide
CID 115317414
4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
CID 119352511

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride (CID 119660238) is N-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride is CCCc1[nH]nc(C(=O)N(C)CCC(N)C(C)C)c1[N+](=O)[O-].Cl.
What is the InChIKey of N-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride?
The InChIKey is LKYHSNFLARUTCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N5O3.ClH/c1-5-6-11-13(19(21)22)12(17-16-11)14(20)18(4)8-7-10(15)9(2)3;/h9-10H,5-8,15H2,1-4H3,(H,16,17);1H.
What are the key properties of N-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride?
N-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride has a molecular weight of 347.85 g/mol, XLogP of 2.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylpentyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119660238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).