(E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

C20H21N3OS — CID 9144010

IUPAC(E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1cnn(-c2ccccc2)c1)c1cccs1
InChIInChI=1S/C20H21N3OS/c1-15(2)20(18-9-6-12-25-18)22-19(24)11-10-16-13-21-23(14-16)17-7-4-3-5-8-17/h3-15,20H,1-2H3,(H,22,24)/b11-10+/t20-/m0/s1
InChIKeyGWROPVMFKQPAMP-CFGKVWFZSA-N
MW351.48 g/mol
LogP4.46
Rot. Bonds6

About (E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide

(E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (PubChem CID 9144010) has the molecular formula C20H21N3OS and a molecular weight of 351.48 g/mol. Its IUPAC name is (E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
PubChem CID9144010
Molecular FormulaC20H21N3OS
Molecular Weight351.48 g/mol
Exact Mass351.14
IUPAC Name(E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
SMILESCC(C)[C@H](NC(=O)/C=C/c1cnn(-c2ccccc2)c1)c1cccs1
InChIInChI=1S/C20H21N3OS/c1-15(2)20(18-9-6-12-25-18)22-19(24)11-10-16-13-21-23(14-16)17-7-4-3-5-8-17/h3-15,20H,1-2H3,(H,22,24)/b11-10+/t20-/m0/s1
InChIKeyGWROPVMFKQPAMP-CFGKVWFZSA-N
XLogP4.46
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.48
LogP ≤ 54.46
H-Bond Donors ≤ 51
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-(2-methyl-1-thiophen-2-ylpropyl)-3-phenylprop-2-enamide
CID 46613262
(E)-N-[1-(3-bromophenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55576764
(E)-3-(1-phenylpyrazol-4-yl)-N-pyridin-4-ylprop-2-enamide
CID 37217328
(E)-3-(1-phenylpyrazol-4-yl)-N,N-bis(thiophen-2-ylmethyl)prop-2-enamide
CID 31839809
(E)-N-(3-methyl-2-morpholin-4-ylbutyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 55519710
(E)-N-butyl-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 47118618
3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 169482421
(Z)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 170877893
N-(2-hydroxy-2,3-dimethylpentyl)-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 111463582
N-[4-[1-[[(E)-3-(1-phenylpyrazol-4-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46595169
(E)-N-[(1S)-1-(3,4-diethoxyphenyl)ethyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide
CID 9092068
(E)-N-[(R)-(4-fluorophenyl)-thiophen-2-ylmethyl]-3-(1-methylpyrazol-4-yl)prop-2-enamide
CID 33087482

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide (CID 9144010) is (E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is CC(C)[C@H](NC(=O)/C=C/c1cnn(-c2ccccc2)c1)c1cccs1.
What is the InChIKey of (E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
The InChIKey is GWROPVMFKQPAMP-CFGKVWFZSA-N. The full InChI is InChI=1S/C20H21N3OS/c1-15(2)20(18-9-6-12-25-18)22-19(24)11-10-16-13-21-23(14-16)17-7-4-3-5-8-17/h3-15,20H,1-2H3,(H,22,24)/b11-10+/t20-/m0/s1.
What are the key properties of (E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide has a molecular weight of 351.48 g/mol, XLogP of 4.46, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(1S)-2-methyl-1-thiophen-2-ylpropyl]-3-(1-phenylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 9144010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).