(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide

C26H23N5O2 — CID 46530484

IUPAC(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
SMILESNC(=O)Nc1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C26H23N5O2/c27-26(33)29-23-14-12-22(13-15-23)28-24(32)16-11-21-18-31(17-19-7-3-1-4-8-19)30-25(21)20-9-5-2-6-10-20/h1-16,18H,17H2,(H,28,32)(H3,27,29,33)/b16-11+
InChIKeyOWKPDPXTZSAYGF-LFIBNONCSA-N
MW437.50 g/mol
LogP4.74
Rot. Bonds7

About (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide

(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide (PubChem CID 46530484) has the molecular formula C26H23N5O2 and a molecular weight of 437.50 g/mol. Its IUPAC name is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
PubChem CID46530484
Molecular FormulaC26H23N5O2
Molecular Weight437.50 g/mol
Exact Mass437.19
IUPAC Name(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide
SMILESNC(=O)Nc1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1
InChIInChI=1S/C26H23N5O2/c27-26(33)29-23-14-12-22(13-15-23)28-24(32)16-11-21-18-31(17-19-7-3-1-4-8-19)30-25(21)20-9-5-2-6-10-20/h1-16,18H,17H2,(H,28,32)(H3,27,29,33)/b16-11+
InChIKeyOWKPDPXTZSAYGF-LFIBNONCSA-N
XLogP4.74
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 54.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-[(2-methoxyacetyl)amino]phenyl]prop-2-enamide
CID 35334651
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(methanesulfonamido)phenyl]prop-2-enamide
CID 35368734
(E)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)-N-(4-methylsulfanylphenyl)prop-2-enamide
CID 37289245
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 30845618
3-[3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoylamino]-2,2-dimethylpropanamide
CID 76868399
(2-amino-2-oxoethyl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 8979898
3-[4-[[(E)-3-[1-benzyl-3-(4-fluorophenyl)pyrazol-4-yl]prop-2-enoyl]amino]phenyl]pentan-3-ylphosphonic acid
CID 69207761
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9489284
3-[1-benzyl-3-(4-chlorophenyl)pyrazol-4-yl]prop-2-enoic acid
CID 4961816
(1-amino-1-oxopropan-2-yl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
CID 46806561
N-(5-acetamido-2-chlorophenyl)-3-(1-benzyl-3-pyridin-3-ylpyrazol-4-yl)prop-2-enamide
CID 55915697
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[(4-cyclopropyl-1,2,4-triazol-3-yl)methyl]prop-2-enamide
CID 56560630

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide?
The IUPAC name of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide (CID 46530484) is (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide is NC(=O)Nc1ccc(NC(=O)/C=C/c2cn(Cc3ccccc3)nc2-c2ccccc2)cc1.
What is the InChIKey of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide?
The InChIKey is OWKPDPXTZSAYGF-LFIBNONCSA-N. The full InChI is InChI=1S/C26H23N5O2/c27-26(33)29-23-14-12-22(13-15-23)28-24(32)16-11-21-18-31(17-19-7-3-1-4-8-19)30-25(21)20-9-5-2-6-10-20/h1-16,18H,17H2,(H,28,32)(H3,27,29,33)/b16-11+.
What are the key properties of (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide?
(E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide has a molecular weight of 437.50 g/mol, XLogP of 4.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)-N-[4-(carbamoylamino)phenyl]prop-2-enamide is sourced from PubChem (CID 46530484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).