N-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

C20H26ClN3O — CID 25163412

IUPACN-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCCC(C)(C)C1CCc2[nH]nc(C(=O)NCc3ccc(Cl)cc3)c2C1
InChIInChI=1S/C20H26ClN3O/c1-4-20(2,3)14-7-10-17-16(11-14)18(24-23-17)19(25)22-12-13-5-8-15(21)9-6-13/h5-6,8-9,14H,4,7,10-12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyYCQCYEURLYELKK-UHFFFAOYSA-N
MW359.90 g/mol
LogP4.53
Rot. Bonds5

About N-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide

N-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 25163412) has the molecular formula C20H26ClN3O and a molecular weight of 359.90 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID25163412
Molecular FormulaC20H26ClN3O
Molecular Weight359.90 g/mol
Exact Mass359.18
IUPAC NameN-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCCC(C)(C)C1CCc2[nH]nc(C(=O)NCc3ccc(Cl)cc3)c2C1
InChIInChI=1S/C20H26ClN3O/c1-4-20(2,3)14-7-10-17-16(11-14)18(24-23-17)19(25)22-12-13-5-8-15(21)9-6-13/h5-6,8-9,14H,4,7,10-12H2,1-3H3,(H,22,25)(H,23,24)
InChIKeyYCQCYEURLYELKK-UHFFFAOYSA-N
XLogP4.53
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.90
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 25163412) is N-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is CCC(C)(C)C1CCc2[nH]nc(C(=O)NCc3ccc(Cl)cc3)c2C1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is YCQCYEURLYELKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClN3O/c1-4-20(2,3)14-7-10-17-16(11-14)18(24-23-17)19(25)22-12-13-5-8-15(21)9-6-13/h5-6,8-9,14H,4,7,10-12H2,1-3H3,(H,22,25)(H,23,24).
What are the key properties of N-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 359.90 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 25163412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).