(5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

C22H25ClN4O2 — CID 26230244

IUPAC(5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](NCc1ccccc1Cl)CC2
InChIInChI=1S/C22H25ClN4O2/c1-26(14-17-7-5-11-29-17)22(28)21-18-12-16(9-10-20(18)27(2)25-21)24-13-15-6-3-4-8-19(15)23/h3-8,11,16,24H,9-10,12-14H2,1-2H3/t16-/m0/s1
InChIKeyJFMQNFQHOLLNKH-INIZCTEOSA-N
MW412.92 g/mol
LogP3.59
Rot. Bonds6

About (5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide

(5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 26230244) has the molecular formula C22H25ClN4O2 and a molecular weight of 412.92 g/mol. Its IUPAC name is (5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name(5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID26230244
Molecular FormulaC22H25ClN4O2
Molecular Weight412.92 g/mol
Exact Mass412.17
IUPAC Name(5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILESCN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](NCc1ccccc1Cl)CC2
InChIInChI=1S/C22H25ClN4O2/c1-26(14-17-7-5-11-29-17)22(28)21-18-12-16(9-10-20(18)27(2)25-21)24-13-15-6-3-4-8-19(15)23/h3-8,11,16,24H,9-10,12-14H2,1-2H3/t16-/m0/s1
InChIKeyJFMQNFQHOLLNKH-INIZCTEOSA-N
XLogP3.59
TPSA63.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.92
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[(4-fluorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162389
5-[(2,4-dimethoxyphenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160889
(5R)-5-(2,3-dihydro-1H-inden-2-ylamino)-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26230872
5-[2-(4-fluorophenyl)ethylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45160444
(5R)-N-(furan-2-ylmethyl)-N,1-dimethyl-5-(3-propan-2-yloxypropylamino)-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26142306
N-(furan-2-ylmethyl)-N,1-dimethyl-5-[(1-morpholin-4-ylcyclohexyl)methylamino]-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45161168
N-(furan-2-ylmethyl)-N,1-dimethyl-5-thiomorpholin-4-yl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164401
(5S)-5-(1,3-benzodioxol-5-ylmethylamino)-N-benzyl-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 26228323
5-(1,3-benzothiazol-2-ylmethylamino)-1-ethyl-N-(furan-2-ylmethyl)-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45163985
N-(furan-2-ylmethyl)-5-[4-(2-hydroxyphenyl)piperazin-1-yl]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45164396
1-ethyl-N-(furan-2-ylmethyl)-5-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45165066
N-benzyl-5-[(4-methoxyphenyl)methylamino]-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide
CID 45162273

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of (5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 26230244) is (5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for (5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for (5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is CN(Cc1ccco1)C(=O)c1nn(C)c2c1C[C@@H](NCc1ccccc1Cl)CC2.
What is the InChIKey of (5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is JFMQNFQHOLLNKH-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25ClN4O2/c1-26(14-17-7-5-11-29-17)22(28)21-18-12-16(9-10-20(18)27(2)25-21)24-13-15-6-3-4-8-19(15)23/h3-8,11,16,24H,9-10,12-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide?
(5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 412.92 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(2-chlorophenyl)methylamino]-N-(furan-2-ylmethyl)-N,1-dimethyl-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 26230244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).