N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide

C27H29ClN4O2 — CID 55591691

IUPACN-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)NC(C)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C27H29ClN4O2/c1-17(20-10-12-23(13-11-20)30-27(34)21-8-9-21)29-26(33)15-14-24-18(2)31-32(19(24)3)16-22-6-4-5-7-25(22)28/h4-7,10-15,17,21H,8-9,16H2,1-3H3,(H,29,33)(H,30,34)/b15-14+
InChIKeyRTOSIICIFOWXOW-CCEZHUSRSA-N
MW477.01 g/mol
LogP5.44
Rot. Bonds8

About N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide

N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide (PubChem CID 55591691) has the molecular formula C27H29ClN4O2 and a molecular weight of 477.01 g/mol. Its IUPAC name is N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
PubChem CID55591691
Molecular FormulaC27H29ClN4O2
Molecular Weight477.01 g/mol
Exact Mass476.20
IUPAC NameN-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)NC(C)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C27H29ClN4O2/c1-17(20-10-12-23(13-11-20)30-27(34)21-8-9-21)29-26(33)15-14-24-18(2)31-32(19(24)3)16-22-6-4-5-7-25(22)28/h4-7,10-15,17,21H,8-9,16H2,1-3H3,(H,29,33)(H,30,34)/b15-14+
InChIKeyRTOSIICIFOWXOW-CCEZHUSRSA-N
XLogP5.44
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.01
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-chloro-1-[(2-chlorophenyl)methyl]-N-[1-[4-(cyclopropanecarbonylamino)phenyl]ethyl]-3-methylpyrazole-4-carboxamide
CID 55584290
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-(4-hydroxycyclohexyl)prop-2-enamide
CID 78767563
methyl 2-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]-4-methylpentanoate
CID 55428260
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[4-(cyanomethyl)phenyl]prop-2-enamide
CID 27163435
(E)-N-benzyl-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 9070935
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[1-(hydroxymethyl)cyclopropyl]prop-2-enamide
CID 71844262
3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[2-(4-ethylpiperazin-1-yl)propyl]prop-2-enamide
CID 78876343
N-[4-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46595068
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 42973835
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-N-[3-(2,6-dimethylmorpholin-4-yl)propyl]prop-2-enamide
CID 134024205
1-[(3S)-3-aminopyrrolidin-1-yl]-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-en-1-one
CID 126795212
(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]prop-2-en-1-one
CID 25296433

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide (CID 55591691) is N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide is Cc1nn(Cc2ccccc2Cl)c(C)c1/C=C/C(=O)NC(C)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The InChIKey is RTOSIICIFOWXOW-CCEZHUSRSA-N. The full InChI is InChI=1S/C27H29ClN4O2/c1-17(20-10-12-23(13-11-20)30-27(34)21-8-9-21)29-26(33)15-14-24-18(2)31-32(19(24)3)16-22-6-4-5-7-25(22)28/h4-7,10-15,17,21H,8-9,16H2,1-3H3,(H,29,33)(H,30,34)/b15-14+.
What are the key properties of N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 477.01 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[(E)-3-[1-[(2-chlorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 55591691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).