N-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride

C16H21Cl3N4O — CID 119586641

IUPACN-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)c1ccn(-c2ccc(Cl)c(Cl)c2)n1.Cl
InChIInChI=1S/C16H20Cl2N4O.ClH/c1-10(2)7-11(9-19)20-16(23)15-5-6-22(21-15)12-3-4-13(17)14(18)8-12;/h3-6,8,10-11H,7,9,19H2,1-2H3,(H,20,23);1H
InChIKeyVMULVENUHDGEMC-UHFFFAOYSA-N
MW391.73 g/mol
LogP3.70
Rot. Bonds6

About N-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride

N-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride (PubChem CID 119586641) has the molecular formula C16H21Cl3N4O and a molecular weight of 391.73 g/mol. Its IUPAC name is N-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride.

Molecular Properties

Compound NameN-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride
PubChem CID119586641
Molecular FormulaC16H21Cl3N4O
Molecular Weight391.73 g/mol
Exact Mass390.08
IUPAC NameN-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride
SMILESCC(C)CC(CN)NC(=O)c1ccn(-c2ccc(Cl)c(Cl)c2)n1.Cl
InChIInChI=1S/C16H20Cl2N4O.ClH/c1-10(2)7-11(9-19)20-16(23)15-5-6-22(21-15)12-3-4-13(17)14(18)8-12;/h3-6,8,10-11H,7,9,19H2,1-2H3,(H,20,23);1H
InChIKeyVMULVENUHDGEMC-UHFFFAOYSA-N
XLogP3.70
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.73
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride?
The IUPAC name of N-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride (CID 119586641) is N-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride.
What is the SMILES notation for N-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride?
The canonical SMILES for N-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride is CC(C)CC(CN)NC(=O)c1ccn(-c2ccc(Cl)c(Cl)c2)n1.Cl.
What is the InChIKey of N-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride?
The InChIKey is VMULVENUHDGEMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20Cl2N4O.ClH/c1-10(2)7-11(9-19)20-16(23)15-5-6-22(21-15)12-3-4-13(17)14(18)8-12;/h3-6,8,10-11H,7,9,19H2,1-2H3,(H,20,23);1H.
What are the key properties of N-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride?
N-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride has a molecular weight of 391.73 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-4-methylpentan-2-yl)-1-(3,4-dichlorophenyl)pyrazole-3-carboxamide;hydrochloride is sourced from PubChem (CID 119586641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).