N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

C24H27N5O2 — CID 86883847

IUPACN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESCC(NC(=O)/C=C/c1ccccc1)C(=O)Nc1ccnn1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C24H27N5O2/c1-18(26-23(30)14-11-19-7-5-4-6-8-19)24(31)27-22-15-16-25-29(22)17-20-9-12-21(13-10-20)28(2)3/h4-16,18H,17H2,1-3H3,(H,26,30)(H,27,31)/b14-11+
InChIKeyWQOMTTWKWGMNLP-SDNWHVSQSA-N
MW417.51 g/mol
LogP3.15
Rot. Bonds8

About N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide

N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (PubChem CID 86883847) has the molecular formula C24H27N5O2 and a molecular weight of 417.51 g/mol. Its IUPAC name is N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.

Molecular Properties

Compound NameN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
PubChem CID86883847
Molecular FormulaC24H27N5O2
Molecular Weight417.51 g/mol
Exact Mass417.22
IUPAC NameN-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
SMILESCC(NC(=O)/C=C/c1ccccc1)C(=O)Nc1ccnn1Cc1ccc(N(C)C)cc1
InChIInChI=1S/C24H27N5O2/c1-18(26-23(30)14-11-19-7-5-4-6-8-19)24(31)27-22-15-16-25-29(22)17-20-9-12-21(13-10-20)28(2)3/h4-16,18H,17H2,1-3H3,(H,26,30)(H,27,31)/b14-11+
InChIKeyWQOMTTWKWGMNLP-SDNWHVSQSA-N
XLogP3.15
TPSA79.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.51
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-benzylpyrazol-3-yl)-3-phenylprop-2-enamide
CID 7589756
N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51221756
(E)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-3-[4-(2-oxopyrrolidin-1-yl)phenyl]prop-2-enamide
CID 78835385
N-(2-butylpyrazol-3-yl)-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 55674580
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-(2-fluorophenyl)sulfanylacetamide
CID 86906709
N-[4-[[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]amino]-4-oxobutyl]benzamide
CID 78806761
2-(4-bromophenyl)-N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]acetamide
CID 78806526
(2S)-N-[4-(cyanomethyl)phenyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9260813
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-thiophen-2-ylacetamide
CID 86906675
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2,4-dimethylbenzamide
CID 86906690
N-[2-[(4-chlorophenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide
CID 76858064
(E)-N-[2-[(4-tert-butylphenyl)methyl]pyrazol-3-yl]-3-pyridin-3-ylprop-2-enamide
CID 38077301

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide (CID 86883847) is N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide.
What is the SMILES notation for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The canonical SMILES for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is CC(NC(=O)/C=C/c1ccccc1)C(=O)Nc1ccnn1Cc1ccc(N(C)C)cc1.
What is the InChIKey of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
The InChIKey is WQOMTTWKWGMNLP-SDNWHVSQSA-N. The full InChI is InChI=1S/C24H27N5O2/c1-18(26-23(30)14-11-19-7-5-4-6-8-19)24(31)27-22-15-16-25-29(22)17-20-9-12-21(13-10-20)28(2)3/h4-16,18H,17H2,1-3H3,(H,26,30)(H,27,31)/b14-11+.
What are the key properties of N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide?
N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide has a molecular weight of 417.51 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(dimethylamino)phenyl]methyl]pyrazol-3-yl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide is sourced from PubChem (CID 86883847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).