N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride

C15H17ClF3N5O3 — CID 120604876

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
SMILESCCCc1[nH]nc(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C15H16F3N5O3.ClH/c1-2-3-11-13(23(25)26)12(22-21-11)14(24)20-10-5-8(7-19)4-9(6-10)15(16,17)18;/h4-6H,2-3,7,19H2,1H3,(H,20,24)(H,21,22);1H
InChIKeyQOHNONBBWXDNQW-UHFFFAOYSA-N
MW407.78 g/mol
LogP3.42
Rot. Bonds6

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride (PubChem CID 120604876) has the molecular formula C15H17ClF3N5O3 and a molecular weight of 407.78 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
PubChem CID120604876
Molecular FormulaC15H17ClF3N5O3
Molecular Weight407.78 g/mol
Exact Mass407.10
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
SMILESCCCc1[nH]nc(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C15H16F3N5O3.ClH/c1-2-3-11-13(23(25)26)12(22-21-11)14(24)20-10-5-8(7-19)4-9(6-10)15(16,17)18;/h4-6H,2-3,7,19H2,1H3,(H,20,24)(H,21,22);1H
InChIKeyQOHNONBBWXDNQW-UHFFFAOYSA-N
XLogP3.42
TPSA126.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 53.42
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-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
CID 120604706
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-ethylthiadiazole-5-carboxamide;hydrochloride
CID 120604802
N-[2-(methylamino)ethyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide
CID 119503128
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;hydrochloride
CID 120604998
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylpentanamide
CID 120604965
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-methylsulfonylpropanamide
CID 120604625
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2-(diethylsulfamoyl)acetamide;hydrochloride
CID 120605606
4-[(4-nitro-5-propyl-1H-pyrazole-3-carbonyl)amino]butanoic acid
CID 119352511
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4,6-dimethoxypyrimidine-5-carboxamide
CID 120604881
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-N',N'-diethylbutanediamide
CID 120604853
N-(3-amino-2,2-dimethylpropyl)-N-methyl-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 119655788

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride (CID 120604876) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride is CCCc1[nH]nc(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)c1[N+](=O)[O-].Cl.
What is the InChIKey of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride?
The InChIKey is QOHNONBBWXDNQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O3.ClH/c1-2-3-11-13(23(25)26)12(22-21-11)14(24)20-10-5-8(7-19)4-9(6-10)15(16,17)18;/h4-6H,2-3,7,19H2,1H3,(H,20,24)(H,21,22);1H.
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride has a molecular weight of 407.78 g/mol, XLogP of 3.42, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 120604876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).