2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

C16H13ClN2O2S — CID 16569372

IUPAC2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESC=C(Cl)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C16H13ClN2O2S/c1-10(17)9-21-16(20)14-8-13-11(2)18-19(15(13)22-14)12-6-4-3-5-7-12/h3-8H,1,9H2,2H3
InChIKeyVUQCVDAJRRGNSA-UHFFFAOYSA-N
MW332.81 g/mol
LogP4.30
Rot. Bonds4

About 2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate

2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16569372) has the molecular formula C16H13ClN2O2S and a molecular weight of 332.81 g/mol. Its IUPAC name is 2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16569372
Molecular FormulaC16H13ClN2O2S
Molecular Weight332.81 g/mol
Exact Mass332.04
IUPAC Name2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
SMILESC=C(Cl)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1
InChIInChI=1S/C16H13ClN2O2S/c1-10(17)9-21-16(20)14-8-13-11(2)18-19(15(13)22-14)12-6-4-3-5-7-12/h3-8H,1,9H2,2H3
InChIKeyVUQCVDAJRRGNSA-UHFFFAOYSA-N
XLogP4.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.81
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloroethyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 86809381
[2-(diethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553516
[2-(ethylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553522
(2-oxo-2-pyrrolidin-1-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2356253
[2-(benzylamino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 2553542
(2-oxo-2-phenothiazin-10-ylethyl) 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4306761
[2-oxo-2-[[(1S)-1-phenylethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664409
[2-oxo-2-[[2-oxo-2-(propylamino)ethyl]amino]ethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 9334375
[2-(2-acetylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 4803717
[2-[methyl(thiophen-2-ylmethyl)amino]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527304
[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 8664430
[2-(2-fluoro-4-methylanilino)-2-oxoethyl] 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate
CID 16527279

Frequently Asked Questions

What is the IUPAC name of 2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of 2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate (CID 16569372) is 2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for 2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for 2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is C=C(Cl)COC(=O)c1cc2c(C)nn(-c3ccccc3)c2s1.
What is the InChIKey of 2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is VUQCVDAJRRGNSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2S/c1-10(17)9-21-16(20)14-8-13-11(2)18-19(15(13)22-14)12-6-4-3-5-7-12/h3-8H,1,9H2,2H3.
What are the key properties of 2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate?
2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 332.81 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloroprop-2-enyl 3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16569372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).