N-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride

C14H17BrClFN4O — CID 119498458

IUPACN-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride
SMILESCC(N)CCNC(=O)c1nn(-c2ccc(F)cc2)cc1Br.Cl
InChIInChI=1S/C14H16BrFN4O.ClH/c1-9(17)6-7-18-14(21)13-12(15)8-20(19-13)11-4-2-10(16)3-5-11;/h2-5,8-9H,6-7,17H2,1H3,(H,18,21);1H
InChIKeyVLNNDHMGMCPNPA-UHFFFAOYSA-N
MW391.67 g/mol
LogP2.66
Rot. Bonds5

About N-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride

N-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride (PubChem CID 119498458) has the molecular formula C14H17BrClFN4O and a molecular weight of 391.67 g/mol. Its IUPAC name is N-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride
PubChem CID119498458
Molecular FormulaC14H17BrClFN4O
Molecular Weight391.67 g/mol
Exact Mass390.03
IUPAC NameN-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride
SMILESCC(N)CCNC(=O)c1nn(-c2ccc(F)cc2)cc1Br.Cl
InChIInChI=1S/C14H16BrFN4O.ClH/c1-9(17)6-7-18-14(21)13-12(15)8-20(19-13)11-4-2-10(16)3-5-11;/h2-5,8-9H,6-7,17H2,1H3,(H,18,21);1H
InChIKeyVLNNDHMGMCPNPA-UHFFFAOYSA-N
XLogP2.66
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.67
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride (CID 119498458) is N-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride is CC(N)CCNC(=O)c1nn(-c2ccc(F)cc2)cc1Br.Cl.
What is the InChIKey of N-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride?
The InChIKey is VLNNDHMGMCPNPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrFN4O.ClH/c1-9(17)6-7-18-14(21)13-12(15)8-20(19-13)11-4-2-10(16)3-5-11;/h2-5,8-9H,6-7,17H2,1H3,(H,18,21);1H.
What are the key properties of N-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride?
N-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride has a molecular weight of 391.67 g/mol, XLogP of 2.66, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminobutyl)-4-bromo-1-(4-fluorophenyl)pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119498458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).