(2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide

C12H13ClN4O2S — CID 97221772

IUPAC(2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide
SMILESC[C@@H](C(=O)NCC(=O)Nc1cn[nH]c1)c1ccc(Cl)s1
InChIInChI=1S/C12H13ClN4O2S/c1-7(9-2-3-10(13)20-9)12(19)14-6-11(18)17-8-4-15-16-5-8/h2-5,7H,6H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t7-/m1/s1
InChIKeyZZNRSCXMWCICIM-SSDOTTSWSA-N
MW312.78 g/mol
LogP1.98
Rot. Bonds5

About (2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide

(2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide (PubChem CID 97221772) has the molecular formula C12H13ClN4O2S and a molecular weight of 312.78 g/mol. Its IUPAC name is (2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide.

Molecular Properties

Compound Name(2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide
PubChem CID97221772
Molecular FormulaC12H13ClN4O2S
Molecular Weight312.78 g/mol
Exact Mass312.04
IUPAC Name(2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide
SMILESC[C@@H](C(=O)NCC(=O)Nc1cn[nH]c1)c1ccc(Cl)s1
InChIInChI=1S/C12H13ClN4O2S/c1-7(9-2-3-10(13)20-9)12(19)14-6-11(18)17-8-4-15-16-5-8/h2-5,7H,6H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t7-/m1/s1
InChIKeyZZNRSCXMWCICIM-SSDOTTSWSA-N
XLogP1.98
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.78
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide?
The IUPAC name of (2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide (CID 97221772) is (2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide.
What is the SMILES notation for (2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide?
The canonical SMILES for (2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide is C[C@@H](C(=O)NCC(=O)Nc1cn[nH]c1)c1ccc(Cl)s1.
What is the InChIKey of (2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide?
The InChIKey is ZZNRSCXMWCICIM-SSDOTTSWSA-N. The full InChI is InChI=1S/C12H13ClN4O2S/c1-7(9-2-3-10(13)20-9)12(19)14-6-11(18)17-8-4-15-16-5-8/h2-5,7H,6H2,1H3,(H,14,19)(H,15,16)(H,17,18)/t7-/m1/s1.
What are the key properties of (2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide?
(2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide has a molecular weight of 312.78 g/mol, XLogP of 1.98, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(5-chlorothiophen-2-yl)-N-[2-oxo-2-(1H-pyrazol-4-ylamino)ethyl]propanamide is sourced from PubChem (CID 97221772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).