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

C21H29N3O2 — CID 25161466

IUPACN-[(4-methoxyphenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCCC(C)(C)C1CCc2[nH]nc(C(=O)NCc3ccc(OC)cc3)c2C1
InChIInChI=1S/C21H29N3O2/c1-5-21(2,3)15-8-11-18-17(12-15)19(24-23-18)20(25)22-13-14-6-9-16(26-4)10-7-14/h6-7,9-10,15H,5,8,11-13H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyNCUNEPMIPFBQHY-UHFFFAOYSA-N
MW355.48 g/mol
LogP3.89
Rot. Bonds6

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

N-[(4-methoxyphenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (PubChem CID 25161466) has the molecular formula C21H29N3O2 and a molecular weight of 355.48 g/mol. Its IUPAC name is N-[(4-methoxyphenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.

Molecular Properties

Compound NameN-[(4-methoxyphenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
PubChem CID25161466
Molecular FormulaC21H29N3O2
Molecular Weight355.48 g/mol
Exact Mass355.23
IUPAC NameN-[(4-methoxyphenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
SMILESCCC(C)(C)C1CCc2[nH]nc(C(=O)NCc3ccc(OC)cc3)c2C1
InChIInChI=1S/C21H29N3O2/c1-5-21(2,3)15-8-11-18-17(12-15)19(24-23-18)20(25)22-13-14-6-9-16(26-4)10-7-14/h6-7,9-10,15H,5,8,11-13H2,1-4H3,(H,22,25)(H,23,24)
InChIKeyNCUNEPMIPFBQHY-UHFFFAOYSA-N
XLogP3.89
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-methoxyphenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The IUPAC name of N-[(4-methoxyphenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide (CID 25161466) is N-[(4-methoxyphenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide.
What is the SMILES notation for N-[(4-methoxyphenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The canonical SMILES for N-[(4-methoxyphenyl)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(OC)cc3)c2C1.
What is the InChIKey of N-[(4-methoxyphenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
The InChIKey is NCUNEPMIPFBQHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O2/c1-5-21(2,3)15-8-11-18-17(12-15)19(24-23-18)20(25)22-13-14-6-9-16(26-4)10-7-14/h6-7,9-10,15H,5,8,11-13H2,1-4H3,(H,22,25)(H,23,24).
What are the key properties of N-[(4-methoxyphenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide?
N-[(4-methoxyphenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide has a molecular weight of 355.48 g/mol, XLogP of 3.89, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-methoxyphenyl)methyl]-5-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide is sourced from PubChem (CID 25161466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).