1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide

C21H29BrN4O — CID 55964472

IUPAC1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide
SMILESCC1CC(C)CN(CCCCNC(=O)c2cnn(-c3ccc(Br)cc3)c2)C1
InChIInChI=1S/C21H29BrN4O/c1-16-11-17(2)14-25(13-16)10-4-3-9-23-21(27)18-12-24-26(15-18)20-7-5-19(22)6-8-20/h5-8,12,15-17H,3-4,9-11,13-14H2,1-2H3,(H,23,27)
InChIKeyRDAFADLRJNUKLH-UHFFFAOYSA-N
MW433.39 g/mol
LogP4.12
Rot. Bonds7

About 1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide

1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide (PubChem CID 55964472) has the molecular formula C21H29BrN4O and a molecular weight of 433.39 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide
PubChem CID55964472
Molecular FormulaC21H29BrN4O
Molecular Weight433.39 g/mol
Exact Mass432.15
IUPAC Name1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide
SMILESCC1CC(C)CN(CCCCNC(=O)c2cnn(-c3ccc(Br)cc3)c2)C1
InChIInChI=1S/C21H29BrN4O/c1-16-11-17(2)14-25(13-16)10-4-3-9-23-21(27)18-12-24-26(15-18)20-7-5-19(22)6-8-20/h5-8,12,15-17H,3-4,9-11,13-14H2,1-2H3,(H,23,27)
InChIKeyRDAFADLRJNUKLH-UHFFFAOYSA-N
XLogP4.12
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.39
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(4-bromophenyl)-N-hexylpyrazole-4-carboxamide
CID 55771523
1-(4-bromophenyl)-N-(3-hydroxypropyl)pyrazole-4-carboxamide
CID 78888800
1-(4-bromophenyl)-N-[3-(cyclopropylmethoxy)propyl]pyrazole-4-carboxamide
CID 55792306
N-(3-aminobutyl)-1-(4-bromophenyl)pyrazole-4-carboxamide;hydrochloride
CID 119498873
1-(4-bromophenyl)-N-[2-(ethylamino)ethyl]pyrazole-4-carboxamide;hydrochloride
CID 119508703
N-(3-anilinopropyl)-1-(4-bromophenyl)pyrazole-4-carboxamide
CID 56586341
1-(4-bromophenyl)-N-cyclopropylpyrazole-4-carboxamide
CID 47242136
N-[4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]butyl]-1H-pyrazole-5-carboxamide
CID 94823486
4-(4-bromopyrazol-1-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 35993710
N-(4-bromopentyl)-1-phenylpyrazole-4-carboxamide
CID 106131314
4-(dimethylamino)-N-[3-(3,5-dimethylpiperidin-1-yl)propyl]benzamide
CID 55735171
1-(4-bromophenyl)-N-(pyrrolidin-2-ylmethyl)pyrazole-4-carboxamide;hydrochloride
CID 119513926

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide (CID 55964472) is 1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide is CC1CC(C)CN(CCCCNC(=O)c2cnn(-c3ccc(Br)cc3)c2)C1.
What is the InChIKey of 1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide?
The InChIKey is RDAFADLRJNUKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29BrN4O/c1-16-11-17(2)14-25(13-16)10-4-3-9-23-21(27)18-12-24-26(15-18)20-7-5-19(22)6-8-20/h5-8,12,15-17H,3-4,9-11,13-14H2,1-2H3,(H,23,27).
What are the key properties of 1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide?
1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide has a molecular weight of 433.39 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[4-(3,5-dimethylpiperidin-1-yl)butyl]pyrazole-4-carboxamide is sourced from PubChem (CID 55964472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).