(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide

C24H25N5O — CID 55440681

IUPAC(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)NCCn1c(C)nc2ccccc21
InChIInChI=1S/C24H25N5O/c1-17-21(18(2)29(27-17)20-9-5-4-6-10-20)13-14-24(30)25-15-16-28-19(3)26-22-11-7-8-12-23(22)28/h4-14H,15-16H2,1-3H3,(H,25,30)/b14-13+
InChIKeyAIAKQHIZWHSCSZ-BUHFOSPRSA-N
MW399.50 g/mol
LogP3.98
Rot. Bonds6

About (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide

(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide (PubChem CID 55440681) has the molecular formula C24H25N5O and a molecular weight of 399.50 g/mol. Its IUPAC name is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
PubChem CID55440681
Molecular FormulaC24H25N5O
Molecular Weight399.50 g/mol
Exact Mass399.21
IUPAC Name(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)NCCn1c(C)nc2ccccc21
InChIInChI=1S/C24H25N5O/c1-17-21(18(2)29(27-17)20-9-5-4-6-10-20)13-14-24(30)25-15-16-28-19(3)26-22-11-7-8-12-23(22)28/h4-14H,15-16H2,1-3H3,(H,25,30)/b14-13+
InChIKeyAIAKQHIZWHSCSZ-BUHFOSPRSA-N
XLogP3.98
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 53.98
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

3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2-methylsulfonylethyl)prop-2-enamide
CID 51092268
(E)-3-(4-acetamidophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 31266525
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 78781676
(E)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(5-methylfuran-2-yl)prop-2-enamide
CID 26443980
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-[(1-methylbenzimidazol-2-yl)methyl]prop-2-enamide
CID 55408479
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489262
(E)-3-(2,3-dichlorophenyl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 26444070
1-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-methyl-3-[3-(2-methylbenzimidazol-1-yl)propyl]guanidine
CID 111352904
(E)-N-[3-(cyclopropylmethoxy)propyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 31797817
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide
CID 26443945
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enamide
CID 71881679

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide (CID 55440681) is (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)NCCn1c(C)nc2ccccc21.
What is the InChIKey of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide?
The InChIKey is AIAKQHIZWHSCSZ-BUHFOSPRSA-N. The full InChI is InChI=1S/C24H25N5O/c1-17-21(18(2)29(27-17)20-9-5-4-6-10-20)13-14-24(30)25-15-16-28-19(3)26-22-11-7-8-12-23(22)28/h4-14H,15-16H2,1-3H3,(H,25,30)/b14-13+.
What are the key properties of (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide?
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide has a molecular weight of 399.50 g/mol, XLogP of 3.98, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(2-methylbenzimidazol-1-yl)ethyl]prop-2-enamide is sourced from PubChem (CID 55440681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).