N-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide

C17H23ClN4O — CID 119405158

IUPACN-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NCCCN)c(-c2ccccc2Cl)n1
InChIInChI=1S/C17H23ClN4O/c1-17(2,3)22-11-13(16(23)20-10-6-9-19)15(21-22)12-7-4-5-8-14(12)18/h4-5,7-8,11H,6,9-10,19H2,1-3H3,(H,20,23)
InChIKeyKMLQSRSIYLCXEN-UHFFFAOYSA-N
MW334.85 g/mol
LogP3.04
Rot. Bonds5

About N-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide

N-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide (PubChem CID 119405158) has the molecular formula C17H23ClN4O and a molecular weight of 334.85 g/mol. Its IUPAC name is N-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide
PubChem CID119405158
Molecular FormulaC17H23ClN4O
Molecular Weight334.85 g/mol
Exact Mass334.16
IUPAC NameN-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide
SMILESCC(C)(C)n1cc(C(=O)NCCCN)c(-c2ccccc2Cl)n1
InChIInChI=1S/C17H23ClN4O/c1-17(2,3)22-11-13(16(23)20-10-6-9-19)15(21-22)12-7-4-5-8-14(12)18/h4-5,7-8,11H,6,9-10,19H2,1-3H3,(H,20,23)
InChIKeyKMLQSRSIYLCXEN-UHFFFAOYSA-N
XLogP3.04
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.85
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2-amino-2-methylpropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide
CID 119626136
1-tert-butyl-3-(2-chlorophenyl)-N-(2-piperidin-3-ylethyl)pyrazole-4-carboxamide
CID 119555330
3-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]butanoic acid
CID 119221206
3-(2-chlorophenyl)-N-[3-(dimethylamino)propyl]-1-methylpyrazole-4-carboxamide
CID 56790848
1-tert-butyl-3-(2-chlorophenyl)-N-pyrrolidin-3-ylpyrazole-4-carboxamide
CID 119449855
(E)-2-[[1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carbonyl]amino]hex-4-enoic acid
CID 120693538
1-tert-butyl-3-(2-chlorophenyl)-N-(4-hydroxy-2,3-dihydro-1H-inden-1-yl)pyrazole-4-carboxamide
CID 86937545
[(3R)-3-aminopyrrolidin-1-yl]-[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methanone;hydrochloride
CID 119409559
N-(3-aminopropyl)-5-chloro-2-methylbenzamide
CID 82883577
2-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]-2-ethylbutanoic acid
CID 122128966
1-[[[1-tert-butyl-3-(2-chlorophenyl)pyrazol-4-yl]methylamino]methyl]cyclobutan-1-ol
CID 111114524
3-(2-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 98912864

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide?
The IUPAC name of N-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide (CID 119405158) is N-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide is CC(C)(C)n1cc(C(=O)NCCCN)c(-c2ccccc2Cl)n1.
What is the InChIKey of N-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide?
The InChIKey is KMLQSRSIYLCXEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN4O/c1-17(2,3)22-11-13(16(23)20-10-6-9-19)15(21-22)12-7-4-5-8-14(12)18/h4-5,7-8,11H,6,9-10,19H2,1-3H3,(H,20,23).
What are the key properties of N-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide?
N-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide has a molecular weight of 334.85 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-1-tert-butyl-3-(2-chlorophenyl)pyrazole-4-carboxamide is sourced from PubChem (CID 119405158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).