(E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

C24H21N5O2S — CID 55510750

IUPAC(E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESNC(=O)Nc1ccc(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C24H21N5O2S/c25-24(31)27-19-11-8-17(9-12-19)15-26-22(30)13-10-18-16-29(20-5-2-1-3-6-20)28-23(18)21-7-4-14-32-21/h1-14,16H,15H2,(H,26,30)(H3,25,27,31)/b13-10+
InChIKeyJGBVTDSLSPADRB-JLHYYAGUSA-N
MW443.53 g/mol
LogP4.42
Rot. Bonds7

About (E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide

(E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (PubChem CID 55510750) has the molecular formula C24H21N5O2S and a molecular weight of 443.53 g/mol. Its IUPAC name is (E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
PubChem CID55510750
Molecular FormulaC24H21N5O2S
Molecular Weight443.53 g/mol
Exact Mass443.14
IUPAC Name(E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
SMILESNC(=O)Nc1ccc(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1
InChIInChI=1S/C24H21N5O2S/c25-24(31)27-19-11-8-17(9-12-19)15-26-22(30)13-10-18-16-29(20-5-2-1-3-6-20)28-23(18)21-7-4-14-32-21/h1-14,16H,15H2,(H,26,30)(H3,25,27,31)/b13-10+
InChIKeyJGBVTDSLSPADRB-JLHYYAGUSA-N
XLogP4.42
TPSA102.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.53
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-benzyl-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2176598
N-(2-phenylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 4022012
(E)-N-(furan-2-ylmethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 2406222
(E)-N-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 167895515
(E)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 60553559
(E)-N-[4-[2-(dimethylamino)-2-oxoethoxy]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 33256285
N-(2-morpholin-4-ylethyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide;hydrochloride
CID 73242598
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2085670
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 7924061
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7842015
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 26243311
(E)-3-[3-(4-fluorophenyl)-1-phenylpyrazol-4-yl]-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2423996

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide (CID 55510750) is (E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is NC(=O)Nc1ccc(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cccs2)cc1.
What is the InChIKey of (E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
The InChIKey is JGBVTDSLSPADRB-JLHYYAGUSA-N. The full InChI is InChI=1S/C24H21N5O2S/c25-24(31)27-19-11-8-17(9-12-19)15-26-22(30)13-10-18-16-29(20-5-2-1-3-6-20)28-23(18)21-7-4-14-32-21/h1-14,16H,15H2,(H,26,30)(H3,25,27,31)/b13-10+.
What are the key properties of (E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide?
(E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide has a molecular weight of 443.53 g/mol, XLogP of 4.42, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[4-(carbamoylamino)phenyl]methyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 55510750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).