(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

C22H25ClFN5O — CID 55453406

IUPAC(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NC(c2cccc(F)c2)c2nccn2C)c1Cl
InChIInChI=1S/C22H25ClFN5O/c1-4-5-12-29-21(23)18(15(2)27-29)9-10-19(30)26-20(22-25-11-13-28(22)3)16-7-6-8-17(24)14-16/h6-11,13-14,20H,4-5,12H2,1-3H3,(H,26,30)/b10-9+
InChIKeyRLKJMJZTJJMCAR-MDZDMXLPSA-N
MW429.93 g/mol
LogP4.44
Rot. Bonds8

About (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide

(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (PubChem CID 55453406) has the molecular formula C22H25ClFN5O and a molecular weight of 429.93 g/mol. Its IUPAC name is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
PubChem CID55453406
Molecular FormulaC22H25ClFN5O
Molecular Weight429.93 g/mol
Exact Mass429.17
IUPAC Name(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
SMILESCCCCn1nc(C)c(/C=C/C(=O)NC(c2cccc(F)c2)c2nccn2C)c1Cl
InChIInChI=1S/C22H25ClFN5O/c1-4-5-12-29-21(23)18(15(2)27-29)9-10-19(30)26-20(22-25-11-13-28(22)3)16-7-6-8-17(24)14-16/h6-11,13-14,20H,4-5,12H2,1-3H3,(H,26,30)/b10-9+
InChIKeyRLKJMJZTJJMCAR-MDZDMXLPSA-N
XLogP4.44
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.93
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(3-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 55454038
(E)-3-(2,4-dichlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24529708
(E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]-N-[(1-methylimidazol-2-yl)-phenylmethyl]prop-2-enamide
CID 55444565
1-butyl-N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-6-oxopyridazine-3-carboxamide
CID 31360659
(Z)-3-(4-tert-butylphenyl)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 97433264
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43008027
2-(4-chlorophenyl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 17403799
2-(4-chlorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 40953006
2-chloro-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]benzamide
CID 47014672
2-(3-fluorophenoxy)-N-[(R)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]acetamide
CID 25351909
N-[(S)-(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]-2-(tetrazol-1-yl)acetamide
CID 94755834
(E)-3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]-N-[(2-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide
CID 24655416

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide (CID 55453406) is (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is CCCCn1nc(C)c(/C=C/C(=O)NC(c2cccc(F)c2)c2nccn2C)c1Cl.
What is the InChIKey of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
The InChIKey is RLKJMJZTJJMCAR-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H25ClFN5O/c1-4-5-12-29-21(23)18(15(2)27-29)9-10-19(30)26-20(22-25-11-13-28(22)3)16-7-6-8-17(24)14-16/h6-11,13-14,20H,4-5,12H2,1-3H3,(H,26,30)/b10-9+.
What are the key properties of (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide?
(E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide has a molecular weight of 429.93 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-butyl-5-chloro-3-methylpyrazol-4-yl)-N-[(3-fluorophenyl)-(1-methylimidazol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 55453406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).