ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate

C21H22ClN3O3S — CID 34941582

IUPACethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)CC1
InChIInChI=1S/C21H22ClN3O3S/c1-3-28-21(27)14-8-10-24(11-9-14)19(26)18-12-15-13(2)23-25(20(15)29-18)17-7-5-4-6-16(17)22/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyBBZHIKYCEWSIRF-UHFFFAOYSA-N
MW431.95 g/mol
LogP4.46
Rot. Bonds4

About ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate

ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate (PubChem CID 34941582) has the molecular formula C21H22ClN3O3S and a molecular weight of 431.95 g/mol. Its IUPAC name is ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate
PubChem CID34941582
Molecular FormulaC21H22ClN3O3S
Molecular Weight431.95 g/mol
Exact Mass431.11
IUPAC Nameethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)CC1
InChIInChI=1S/C21H22ClN3O3S/c1-3-28-21(27)14-8-10-24(11-9-14)19(26)18-12-15-13(2)23-25(20(15)29-18)17-7-5-4-6-16(17)22/h4-7,12,14H,3,8-11H2,1-2H3
InChIKeyBBZHIKYCEWSIRF-UHFFFAOYSA-N
XLogP4.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.95
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 29242423
(4-aminopiperidin-1-yl)-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazol-5-yl]methanone;hydrochloride
CID 119376528
(2S)-1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 119365116
2-[4-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperazin-1-yl]-2-oxo-N-propan-2-ylacetamide
CID 55454705
[2-(4-ethoxycarbonylpiperidin-1-yl)-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 4071835
ethyl N-[2-[[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]amino]ethyl]carbamate
CID 56557657
[2-(2-ethylpiperidin-1-yl)-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 23934784
N-(2-amino-1-cyclopropylethyl)-1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 119617320
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] 1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
CID 25418757
[1-[1-[(2-chlorophenyl)methyl]-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidin-4-yl]-pyrrolidin-1-ylmethanone
CID 55464900
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxamide
CID 24610172
N-methyl-1-(3-methyl-1-phenylthieno[3,2-d]pyrazole-5-carbonyl)piperidine-4-carboxamide
CID 42408226

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate (CID 34941582) is ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc3c(C)nn(-c4ccccc4Cl)c3s2)CC1.
What is the InChIKey of ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate?
The InChIKey is BBZHIKYCEWSIRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN3O3S/c1-3-28-21(27)14-8-10-24(11-9-14)19(26)18-12-15-13(2)23-25(20(15)29-18)17-7-5-4-6-16(17)22/h4-7,12,14H,3,8-11H2,1-2H3.
What are the key properties of ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate?
ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate has a molecular weight of 431.95 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(2-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carbonyl]piperidine-4-carboxylate is sourced from PubChem (CID 34941582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).