(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

C25H27N5O — CID 134028465

IUPAC(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)NC(c1nc2ccccc2[nH]1)C(C)C
InChIInChI=1S/C25H27N5O/c1-16(2)24(25-26-21-12-8-9-13-22(21)27-25)28-23(31)15-14-20-17(3)29-30(18(20)4)19-10-6-5-7-11-19/h5-16,24H,1-4H3,(H,26,27)(H,28,31)/b15-14+
InChIKeyCGNFMBHHZLGYLS-CCEZHUSRSA-N
MW413.53 g/mol
LogP4.89
Rot. Bonds6

About (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 134028465) has the molecular formula C25H27N5O and a molecular weight of 413.53 g/mol. Its IUPAC name is (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID134028465
Molecular FormulaC25H27N5O
Molecular Weight413.53 g/mol
Exact Mass413.22
IUPAC Name(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)NC(c1nc2ccccc2[nH]1)C(C)C
InChIInChI=1S/C25H27N5O/c1-16(2)24(25-26-21-12-8-9-13-22(21)27-25)28-23(31)15-14-20-17(3)29-30(18(20)4)19-10-6-5-7-11-19/h5-16,24H,1-4H3,(H,26,27)(H,28,31)/b15-14+
InChIKeyCGNFMBHHZLGYLS-CCEZHUSRSA-N
XLogP4.89
TPSA75.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.53
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(4-fluorophenyl)prop-2-enamide
CID 8927995
(E)-N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 8927993
(Z)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-phenylbut-2-enamide
CID 60530217
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(2,4,6-trimethyl-3-pyridinyl)prop-2-enamide
CID 78837252
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide
CID 75266589
(E)-N-[1-(1H-benzimidazol-2-yl)-3-methylsulfanylpropyl]-3-[5-chloro-3-methyl-1-(2-methylpropyl)pyrazol-4-yl]prop-2-enamide
CID 46542622
N-[(1S)-1-(1H-benzimidazol-2-yl)-2-methylpropyl]-1-(3-methoxyphenyl)-5-methyltriazole-4-carboxamide
CID 55939904
3-[3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoylamino]propanoic acid
CID 127265525
(E)-N-[2-(1H-benzimidazol-2-yl)ethyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 134042447
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489262
N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-2-methylbutanamide
CID 47141201
(E,2Z)-4-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-hydroxyiminobut-3-enoic acid
CID 10541113

Frequently Asked Questions

What is the IUPAC name of (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide (CID 134028465) is (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is Cc1nn(-c2ccccc2)c(C)c1/C=C/C(=O)NC(c1nc2ccccc2[nH]1)C(C)C.
What is the InChIKey of (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is CGNFMBHHZLGYLS-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H27N5O/c1-16(2)24(25-26-21-12-8-9-13-22(21)27-25)28-23(31)15-14-20-17(3)29-30(18(20)4)19-10-6-5-7-11-19/h5-16,24H,1-4H3,(H,26,27)(H,28,31)/b15-14+.
What are the key properties of (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 413.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[1-(1H-benzimidazol-2-yl)-2-methylpropyl]-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 134028465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).