3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

C17H18BrN5O — CID 166179780

IUPAC3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
SMILESN#CCN1CCC(NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1
InChIInChI=1S/C17H18BrN5O/c18-13-3-1-12(2-4-13)15-11-16(22-21-15)17(24)20-14-5-8-23(9-6-14)10-7-19/h1-4,11,14H,5-6,8-10H2,(H,20,24)(H,21,22)
InChIKeyDQRQNMWDRYHAFJ-UHFFFAOYSA-N
MW388.27 g/mol
LogP2.56
Rot. Bonds4

About 3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide

3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide (PubChem CID 166179780) has the molecular formula C17H18BrN5O and a molecular weight of 388.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound Name3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
PubChem CID166179780
Molecular FormulaC17H18BrN5O
Molecular Weight388.27 g/mol
Exact Mass387.07
IUPAC Name3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
SMILESN#CCN1CCC(NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1
InChIInChI=1S/C17H18BrN5O/c18-13-3-1-12(2-4-13)15-11-16(22-21-15)17(24)20-14-5-8-23(9-6-14)10-7-19/h1-4,11,14H,5-6,8-10H2,(H,20,24)(H,21,22)
InChIKeyDQRQNMWDRYHAFJ-UHFFFAOYSA-N
XLogP2.56
TPSA84.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.27
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(4-bromophenyl)-N-cyclopropyl-1H-pyrazole-5-carboxamide
CID 9247830
3-(4-bromophenyl)-N-[1-(cyclopropylmethyl)pyrrolidin-3-yl]-1H-pyrazole-5-carboxamide
CID 166198634
3-(4-bromophenyl)-N-(1-methylsulfonylpiperidin-4-yl)-1H-pyrazole-5-carboxamide
CID 37287270
5-bromo-N-[1-(cyanomethyl)piperidin-4-yl]pyridine-2-carboxamide
CID 55247297
4-bromo-N-[1-(cyanomethyl)piperidin-4-yl]-2-hydroxybenzamide
CID 63625545
3-(4-methylphenyl)-N-[1-(2-methylpropyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide
CID 78870645
cis-(1S,3R)-3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120677069
N-(1-cyanopyrrolidin-3-yl)-3-phenyl-1H-pyrazole-5-carboxamide
CID 122590866
N-[1-(cyanomethyl)piperidin-4-yl]-4-iodobenzamide
CID 63627664
N-cycloheptyl-3-(4-fluorophenyl)-1H-pyrazole-5-carboxamide
CID 19514437
N-[1-(cyanomethyl)piperidin-4-yl]-2,4-difluorobenzamide
CID 63625204
N-[1-(cyanomethyl)piperidin-4-yl]-2,6-dihydroxybenzamide
CID 103890464

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide?
The IUPAC name of 3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide (CID 166179780) is 3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide.
What is the SMILES notation for 3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide?
The canonical SMILES for 3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide is N#CCN1CCC(NC(=O)c2cc(-c3ccc(Br)cc3)n[nH]2)CC1.
What is the InChIKey of 3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide?
The InChIKey is DQRQNMWDRYHAFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrN5O/c18-13-3-1-12(2-4-13)15-11-16(22-21-15)17(24)20-14-5-8-23(9-6-14)10-7-19/h1-4,11,14H,5-6,8-10H2,(H,20,24)(H,21,22).
What are the key properties of 3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide?
3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide has a molecular weight of 388.27 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-N-[1-(cyanomethyl)piperidin-4-yl]-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 166179780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).