1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide

C23H18ClN5O2S — CID 166333244

IUPAC1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCc3cc(=O)n4ccccc4n3)cc12
InChIInChI=1S/C23H18ClN5O2S/c1-14-18-11-19(32-23(18)29(27-14)13-15-5-7-16(24)8-6-15)22(31)25-12-17-10-21(30)28-9-3-2-4-20(28)26-17/h2-11H,12-13H2,1H3,(H,25,31)
InChIKeyMRXZXJRWGHFFPQ-UHFFFAOYSA-N
MW463.95 g/mol
LogP4.05
Rot. Bonds5

About 1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide

1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 166333244) has the molecular formula C23H18ClN5O2S and a molecular weight of 463.95 g/mol. Its IUPAC name is 1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID166333244
Molecular FormulaC23H18ClN5O2S
Molecular Weight463.95 g/mol
Exact Mass463.09
IUPAC Name1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCc3cc(=O)n4ccccc4n3)cc12
InChIInChI=1S/C23H18ClN5O2S/c1-14-18-11-19(32-23(18)29(27-14)13-15-5-7-16(24)8-6-15)22(31)25-12-17-10-21(30)28-9-3-2-4-20(28)26-17/h2-11H,12-13H2,1H3,(H,25,31)
InChIKeyMRXZXJRWGHFFPQ-UHFFFAOYSA-N
XLogP4.05
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.95
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide (CID 166333244) is 1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(Cc2ccc(Cl)cc2)c2sc(C(=O)NCc3cc(=O)n4ccccc4n3)cc12.
What is the InChIKey of 1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is MRXZXJRWGHFFPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2S/c1-14-18-11-19(32-23(18)29(27-14)13-15-5-7-16(24)8-6-15)22(31)25-12-17-10-21(30)28-9-3-2-4-20(28)26-17/h2-11H,12-13H2,1H3,(H,25,31).
What are the key properties of 1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide?
1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 463.95 g/mol, XLogP of 4.05, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-chlorophenyl)methyl]-3-methyl-N-[(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl]thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 166333244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).