1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C22H25ClN4OS — CID 45162227

IUPAC1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCNC(=O)c1nn(Cc2ccccc2)c2c1CC(NCc1ccc(Cl)s1)CC2
InChIInChI=1S/C22H25ClN4OS/c1-2-24-22(28)21-18-12-16(25-13-17-9-11-20(23)29-17)8-10-19(18)27(26-21)14-15-6-4-3-5-7-15/h3-7,9,11,16,25H,2,8,10,12-14H2,1H3,(H,24,28)
InChIKeyBRHJQHPCDUYAFL-UHFFFAOYSA-N
MW428.99 g/mol
LogP4.04
Rot. Bonds7

About 1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 45162227) has the molecular formula C22H25ClN4OS and a molecular weight of 428.99 g/mol. Its IUPAC name is 1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID45162227
Molecular FormulaC22H25ClN4OS
Molecular Weight428.99 g/mol
Exact Mass428.14
IUPAC Name1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCCNC(=O)c1nn(Cc2ccccc2)c2c1CC(NCc1ccc(Cl)s1)CC2
InChIInChI=1S/C22H25ClN4OS/c1-2-24-22(28)21-18-12-16(25-13-17-9-11-20(23)29-17)8-10-19(18)27(26-21)14-15-6-4-3-5-7-15/h3-7,9,11,16,25H,2,8,10,12-14H2,1H3,(H,24,28)
InChIKeyBRHJQHPCDUYAFL-UHFFFAOYSA-N
XLogP4.04
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 45162227) is 1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is CCNC(=O)c1nn(Cc2ccccc2)c2c1CC(NCc1ccc(Cl)s1)CC2.
What is the InChIKey of 1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is BRHJQHPCDUYAFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN4OS/c1-2-24-22(28)21-18-12-16(25-13-17-9-11-20(23)29-17)8-10-19(18)27(26-21)14-15-6-4-3-5-7-15/h3-7,9,11,16,25H,2,8,10,12-14H2,1H3,(H,24,28).
What are the key properties of 1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 428.99 g/mol, XLogP of 4.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-5-[(5-chlorothiophen-2-yl)methylamino]-N-ethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 45162227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).