(Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide

C17H17BrN4O — CID 47079815

IUPAC(Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\c1cn[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN4O/c1-3-11(2)21-17(23)13(9-19)8-14-10-20-22-16(14)12-4-6-15(18)7-5-12/h4-8,10-11H,3H2,1-2H3,(H,20,22)(H,21,23)/b13-8-
InChIKeyMVURYBPRLJHGPW-JYRVWZFOSA-N
MW373.25 g/mol
LogP3.66
Rot. Bonds5

About (Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide

(Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide (PubChem CID 47079815) has the molecular formula C17H17BrN4O and a molecular weight of 373.25 g/mol. Its IUPAC name is (Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide
PubChem CID47079815
Molecular FormulaC17H17BrN4O
Molecular Weight373.25 g/mol
Exact Mass372.06
IUPAC Name(Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide
SMILESCCC(C)NC(=O)/C(C#N)=C\c1cn[nH]c1-c1ccc(Br)cc1
InChIInChI=1S/C17H17BrN4O/c1-3-11(2)21-17(23)13(9-19)8-14-10-20-22-16(14)12-4-6-15(18)7-5-12/h4-8,10-11H,3H2,1-2H3,(H,20,22)(H,21,23)/b13-8-
InChIKeyMVURYBPRLJHGPW-JYRVWZFOSA-N
XLogP3.66
TPSA81.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.25
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 40559357
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-[(1R)-1-phenylethyl]prop-2-enamide
CID 40559339
(E)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(1-phenylethyl)prop-2-enamide
CID 6088645
3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-(5-chloro-2-methoxyphenyl)-2-cyanoprop-2-enamide
CID 4284285
(E)-2-cyano-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enamide
CID 40559365
N-(4-acetamidophenyl)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 55477518
(E)-2-cyano-3-[5-(4-fluorophenyl)-1H-pyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 17373513
(2E)-4,4-dimethyl-2-[[5-(4-methylphenyl)-1H-pyrazol-4-yl]methylidene]-3-oxopentanenitrile
CID 6128854
ethyl 2-cyano-3-(5-phenyl-1H-pyrazol-4-yl)prop-2-enoate
CID 110209154
(E)-2-cyano-3-[5-(3,4-dimethoxyphenyl)-1H-pyrazol-4-yl]-N-[(1R)-1-(3,4-dimethylphenyl)ethyl]prop-2-enamide
CID 27526710
(Z)-3-[5-(4-chlorophenyl)-1H-pyrazol-4-yl]-2-cyano-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 17373579
(E)-2-cyano-N-(2-fluorophenyl)-3-[5-(4-methylphenyl)-1H-pyrazol-4-yl]prop-2-enamide
CID 6132282

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide (CID 47079815) is (Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide is CCC(C)NC(=O)/C(C#N)=C\c1cn[nH]c1-c1ccc(Br)cc1.
What is the InChIKey of (Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide?
The InChIKey is MVURYBPRLJHGPW-JYRVWZFOSA-N. The full InChI is InChI=1S/C17H17BrN4O/c1-3-11(2)21-17(23)13(9-19)8-14-10-20-22-16(14)12-4-6-15(18)7-5-12/h4-8,10-11H,3H2,1-2H3,(H,20,22)(H,21,23)/b13-8-.
What are the key properties of (Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide?
(Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide has a molecular weight of 373.25 g/mol, XLogP of 3.66, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[5-(4-bromophenyl)-1H-pyrazol-4-yl]-N-butan-2-yl-2-cyanoprop-2-enamide is sourced from PubChem (CID 47079815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).