(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide

C25H25N5O — CID 19290323

IUPAC(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
SMILESCCn1ncc(/C=C/C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c1C
InChIInChI=1S/C25H25N5O/c1-3-29-19(2)21(17-27-29)14-15-24(31)26-16-22-18-30(23-12-8-5-9-13-23)28-25(22)20-10-6-4-7-11-20/h4-15,17-18H,3,16H2,1-2H3,(H,26,31)/b15-14+
InChIKeyAMBXOFUXEJSKFJ-CCEZHUSRSA-N
MW411.51 g/mol
LogP4.39
Rot. Bonds7

About (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide

(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide (PubChem CID 19290323) has the molecular formula C25H25N5O and a molecular weight of 411.51 g/mol. Its IUPAC name is (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
PubChem CID19290323
Molecular FormulaC25H25N5O
Molecular Weight411.51 g/mol
Exact Mass411.21
IUPAC Name(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide
SMILESCCn1ncc(/C=C/C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c1C
InChIInChI=1S/C25H25N5O/c1-3-29-19(2)21(17-27-29)14-15-24(31)26-16-22-18-30(23-12-8-5-9-13-23)28-25(22)20-10-6-4-7-11-20/h4-15,17-18H,3,16H2,1-2H3,(H,26,31)/b15-14+
InChIKeyAMBXOFUXEJSKFJ-CCEZHUSRSA-N
XLogP4.39
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 54.39
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

2-(4-chloro-5-methylpyrazol-1-yl)-N-[(1,3-diphenylpyrazol-4-yl)methyl]acetamide
CID 19520601
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-ethylpyrazole-4-carboxamide
CID 19281007
ethyl N-[2-[[(E)-3-(1,3-diphenylpyrazol-4-yl)prop-2-enoyl]amino]ethyl]carbamate
CID 56557533
(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[4-methoxy-3-[(3-methylphenoxy)methyl]phenyl]prop-2-enamide
CID 19288822
N-benzyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340100
4-[(E)-3-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 46557225
(E)-N-[[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]methyl]-3-(furan-2-yl)prop-2-enamide
CID 27173171
N-[(1,3-diphenylpyrazol-4-yl)methyl]-1,5-dimethylpyrazole-3-carboxamide
CID 19279614
1-[(1,3-diphenylpyrazol-4-yl)methyl]-3-[(1-ethylpyrazol-4-yl)methyl]thiourea
CID 19325028
N-[(2,5-difluorophenyl)methyl]-3-(1-phenyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 72687868
4-bromo-N-[(1,3-diphenylpyrazol-4-yl)methyl]-1-methylpyrazole-3-carboxamide
CID 19262748
(Z)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-2,3-diphenylprop-2-enamide
CID 19288782

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide (CID 19290323) is (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide is CCn1ncc(/C=C/C(=O)NCc2cn(-c3ccccc3)nc2-c2ccccc2)c1C.
What is the InChIKey of (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
The InChIKey is AMBXOFUXEJSKFJ-CCEZHUSRSA-N. The full InChI is InChI=1S/C25H25N5O/c1-3-29-19(2)21(17-27-29)14-15-24(31)26-16-22-18-30(23-12-8-5-9-13-23)28-25(22)20-10-6-4-7-11-20/h4-15,17-18H,3,16H2,1-2H3,(H,26,31)/b15-14+.
What are the key properties of (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide has a molecular weight of 411.51 g/mol, XLogP of 4.39, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1,3-diphenylpyrazol-4-yl)methyl]-3-(1-ethyl-5-methylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 19290323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).