[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

C20H17ClN6OS — CID 112814668

IUPAC[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C20H17ClN6OS/c21-14-3-1-13(2-4-14)16-11-17(25-24-16)20(28)27-8-6-26(7-9-27)18-15-5-10-29-19(15)23-12-22-18/h1-5,10-12H,6-9H2,(H,24,25)
InChIKeyDQJZQRQPSQFEMU-UHFFFAOYSA-N
MW424.92 g/mol
LogP3.70
Rot. Bonds3

About [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone

[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (PubChem CID 112814668) has the molecular formula C20H17ClN6OS and a molecular weight of 424.92 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
PubChem CID112814668
Molecular FormulaC20H17ClN6OS
Molecular Weight424.92 g/mol
Exact Mass424.09
IUPAC Name[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
SMILESO=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(c2ncnc3sccc23)CC1
InChIInChI=1S/C20H17ClN6OS/c21-14-3-1-13(2-4-14)16-11-17(25-24-16)20(28)27-8-6-26(7-9-27)18-15-5-10-29-19(15)23-12-22-18/h1-5,10-12H,6-9H2,(H,24,25)
InChIKeyDQJZQRQPSQFEMU-UHFFFAOYSA-N
XLogP3.70
TPSA78.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.92
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

bis(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 174973437
[2-[(4-chlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813345
(4-methylphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 20849648
5-(4-thieno[2,3-d]pyrimidin-4-ylpiperazine-1-carbonyl)pyrazine-2-carboxylic acid
CID 120684892
(6-chloro-2H-chromen-3-yl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814626
[4-(4-chlorophenyl)piperazin-1-yl]-(3-pyridin-4-yl-1H-pyrazol-5-yl)methanone
CID 22576732
[2-[(2,4-dichlorophenyl)methoxy]phenyl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112814460
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-[4-(2-hydroxyethyl)piperidin-1-yl]methanone
CID 70848800
(4-bromo-3,5-dimethoxyphenyl)-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 112813421
(2R)-2-amino-1-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)propan-1-one;dihydrochloride
CID 119842603
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(1,4-diazepan-1-yl)methanone
CID 119414620
[2-(aminomethyl)-1,3-thiazol-4-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone
CID 119842616

Frequently Asked Questions

What is the IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The IUPAC name of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone (CID 112814668) is [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone.
What is the SMILES notation for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The canonical SMILES for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is O=C(c1cc(-c2ccc(Cl)cc2)n[nH]1)N1CCN(c2ncnc3sccc23)CC1.
What is the InChIKey of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
The InChIKey is DQJZQRQPSQFEMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN6OS/c21-14-3-1-13(2-4-14)16-11-17(25-24-16)20(28)27-8-6-26(7-9-27)18-15-5-10-29-19(15)23-12-22-18/h1-5,10-12H,6-9H2,(H,24,25).
What are the key properties of [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone?
[3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone has a molecular weight of 424.92 g/mol, XLogP of 3.70, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-1H-pyrazol-5-yl]-(4-thieno[2,3-d]pyrimidin-4-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 112814668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).