1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide

C19H18ClN5OS — CID 112793473

IUPAC1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Nc3ccnn3C(C)C)cc12
InChIInChI=1S/C19H18ClN5OS/c1-11(2)24-17(8-9-21-24)22-18(26)16-10-15-12(3)23-25(19(15)27-16)14-6-4-13(20)5-7-14/h4-11H,1-3H3,(H,22,26)
InChIKeyAGGJCVKIUSEFEQ-UHFFFAOYSA-N
MW399.91 g/mol
LogP5.08
Rot. Bonds4

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

1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide (PubChem CID 112793473) has the molecular formula C19H18ClN5OS and a molecular weight of 399.91 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
PubChem CID112793473
Molecular FormulaC19H18ClN5OS
Molecular Weight399.91 g/mol
Exact Mass399.09
IUPAC Name1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Nc3ccnn3C(C)C)cc12
InChIInChI=1S/C19H18ClN5OS/c1-11(2)24-17(8-9-21-24)22-18(26)16-10-15-12(3)23-25(19(15)27-16)14-6-4-13(20)5-7-14/h4-11H,1-3H3,(H,22,26)
InChIKeyAGGJCVKIUSEFEQ-UHFFFAOYSA-N
XLogP5.08
TPSA64.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.91
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The IUPAC name of 1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide (CID 112793473) is 1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide.
What is the SMILES notation for 1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The canonical SMILES for 1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)Nc3ccnn3C(C)C)cc12.
What is the InChIKey of 1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
The InChIKey is AGGJCVKIUSEFEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18ClN5OS/c1-11(2)24-17(8-9-21-24)22-18(26)16-10-15-12(3)23-25(19(15)27-16)14-6-4-13(20)5-7-14/h4-11H,1-3H3,(H,22,26).
What are the key properties of 1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide?
1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide has a molecular weight of 399.91 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3-methyl-N-(2-propan-2-ylpyrazol-3-yl)thieno[3,2-d]pyrazole-5-carboxamide is sourced from PubChem (CID 112793473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).