N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride

C14H15ClF3N5O3 — CID 120604706

IUPACN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
SMILESCc1nn(C)c(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C14H14F3N5O3.ClH/c1-7-11(22(24)25)12(21(2)20-7)13(23)19-10-4-8(6-18)3-9(5-10)14(15,16)17;/h3-5H,6,18H2,1-2H3,(H,19,23);1H
InChIKeyTYRCSEKHMJUWKF-UHFFFAOYSA-N
MW393.75 g/mol
LogP2.79
Rot. Bonds4

About N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride

N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride (PubChem CID 120604706) has the molecular formula C14H15ClF3N5O3 and a molecular weight of 393.75 g/mol. Its IUPAC name is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
PubChem CID120604706
Molecular FormulaC14H15ClF3N5O3
Molecular Weight393.75 g/mol
Exact Mass393.08
IUPAC NameN-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
SMILESCc1nn(C)c(C(=O)Nc2cc(CN)cc(C(F)(F)F)c2)c1[N+](=O)[O-].Cl
InChIInChI=1S/C14H14F3N5O3.ClH/c1-7-11(22(24)25)12(21(2)20-7)13(23)19-10-4-8(6-18)3-9(5-10)14(15,16)17;/h3-5H,6,18H2,1-2H3,(H,19,23);1H
InChIKeyTYRCSEKHMJUWKF-UHFFFAOYSA-N
XLogP2.79
TPSA116.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.75
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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]-4-nitro-5-propyl-1H-pyrazole-3-carboxamide;hydrochloride
CID 120604876
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-2,4-dimethyl-1,3-oxazole-5-carboxamide;hydrochloride
CID 120604998
N-[4-hydroxy-3-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 75394457
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3,3-dimethylbutanamide;hydrochloride
CID 120605696
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butyl-5-methylpyrazole-4-carboxamide
CID 120605651
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-3-(triazol-1-yl)propanamide;hydrochloride
CID 120604640
N-(1-amino-2,4-dimethylpentan-2-yl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride
CID 119598125
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-ethylthiadiazole-5-carboxamide;hydrochloride
CID 120604802
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1-tert-butylpyrazole-4-carboxamide
CID 120604907
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4-(4-nitroanilino)butanamide
CID 120605377
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-4,6-dimethoxypyrimidine-5-carboxamide
CID 120604881
N-(2-amino-2-ethylbutyl)-1,3-dimethyl-4-nitropyrazole-5-carboxamide
CID 119640665

Frequently Asked Questions

What is the IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride?
The IUPAC name of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride (CID 120604706) is N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride.
What is the SMILES notation for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride?
The canonical SMILES for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride is Cc1nn(C)c(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]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride?
The InChIKey is TYRCSEKHMJUWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14F3N5O3.ClH/c1-7-11(22(24)25)12(21(2)20-7)13(23)19-10-4-8(6-18)3-9(5-10)14(15,16)17;/h3-5H,6,18H2,1-2H3,(H,19,23);1H.
What are the key properties of N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride?
N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride has a molecular weight of 393.75 g/mol, XLogP of 2.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(aminomethyl)-5-(trifluoromethyl)phenyl]-1,3-dimethyl-4-nitropyrazole-5-carboxamide;hydrochloride is sourced from PubChem (CID 120604706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).