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

C27H25N5O2 — CID 75895788

IUPACN-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1cccc(NC(=O)Nc2cccc(CNC(=O)C=Cc3cnn(-c4ccccc4)c3)c2)c1
InChIInChI=1S/C27H25N5O2/c1-20-7-5-9-23(15-20)30-27(34)31-24-10-6-8-21(16-24)17-28-26(33)14-13-22-18-29-32(19-22)25-11-3-2-4-12-25/h2-16,18-19H,17H2,1H3,(H,28,33)(H2,30,31,34)
InChIKeyCFBDYQLZIVEYDW-UHFFFAOYSA-N
MW451.53 g/mol
LogP5.15
Rot. Bonds7

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

N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 75895788) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound NameN-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID75895788
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC NameN-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCc1cccc(NC(=O)Nc2cccc(CNC(=O)C=Cc3cnn(-c4ccccc4)c3)c2)c1
InChIInChI=1S/C27H25N5O2/c1-20-7-5-9-23(15-20)30-27(34)31-24-10-6-8-21(16-24)17-28-26(33)14-13-22-18-29-32(19-22)25-11-3-2-4-12-25/h2-16,18-19H,17H2,1H3,(H,28,33)(H2,30,31,34)
InChIKeyCFBDYQLZIVEYDW-UHFFFAOYSA-N
XLogP5.15
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.53
LogP ≤ 55.15
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)-N-[(4-fluoro-3-methylphenyl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 33305743
(E)-N-[2-(4-bromoanilino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55878754
(E)-N-(3-methylsulfanylphenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9072683
(E)-N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-pyrazin-2-ylprop-2-enamide
CID 167908329
benzyl 2-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]acetate
CID 26831536
(E)-N-[(1-benzyl-3,5-dimethylpyrazol-4-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8944723
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
(E)-3-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217328
(E)-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 8547505
(E)-N-(3-nitrophenyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9070905
(E)-N-[3-(1,3-dithiolan-2-yl)phenyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 27163859
N-[(6-bromoimidazo[1,2-a]pyridin-2-yl)methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55977975

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 75895788) is N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is Cc1cccc(NC(=O)Nc2cccc(CNC(=O)C=Cc3cnn(-c4ccccc4)c3)c2)c1.
What is the InChIKey of N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is CFBDYQLZIVEYDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-20-7-5-9-23(15-20)30-27(34)31-24-10-6-8-21(16-24)17-28-26(33)14-13-22-18-29-32(19-22)25-11-3-2-4-12-25/h2-16,18-19H,17H2,1H3,(H,28,33)(H2,30,31,34).
What are the key properties of N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 451.53 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(3-methylphenyl)carbamoylamino]phenyl]methyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 75895788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).