N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide

C21H26N6O2 — CID 42428692

IUPACN-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCOc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)CCn2cncn2)cc1
InChIInChI=1S/C21H26N6O2/c1-21(2)10-18(25-20(28)8-9-26-14-22-13-24-26)17-12-23-27(19(17)11-21)15-4-6-16(29-3)7-5-15/h4-7,12-14,18H,8-11H2,1-3H3,(H,25,28)/t18-/m1/s1
InChIKeyFQAVKXPGLZPQHC-GOSISDBHSA-N
MW394.48 g/mol
LogP2.69
Rot. Bonds6

About N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide

N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide (PubChem CID 42428692) has the molecular formula C21H26N6O2 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide.

Molecular Properties

Compound NameN-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide
PubChem CID42428692
Molecular FormulaC21H26N6O2
Molecular Weight394.48 g/mol
Exact Mass394.21
IUPAC NameN-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide
SMILESCOc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)CCn2cncn2)cc1
InChIInChI=1S/C21H26N6O2/c1-21(2)10-18(25-20(28)8-9-26-14-22-13-24-26)17-12-23-27(19(17)11-21)15-4-6-16(29-3)7-5-15/h4-7,12-14,18H,8-11H2,1-3H3,(H,25,28)/t18-/m1/s1
InChIKeyFQAVKXPGLZPQHC-GOSISDBHSA-N
XLogP2.69
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The IUPAC name of N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide (CID 42428692) is N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide.
What is the SMILES notation for N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The canonical SMILES for N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide is COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)CCn2cncn2)cc1.
What is the InChIKey of N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide?
The InChIKey is FQAVKXPGLZPQHC-GOSISDBHSA-N. The full InChI is InChI=1S/C21H26N6O2/c1-21(2)10-18(25-20(28)8-9-26-14-22-13-24-26)17-12-23-27(19(17)11-21)15-4-6-16(29-3)7-5-15/h4-7,12-14,18H,8-11H2,1-3H3,(H,25,28)/t18-/m1/s1.
What are the key properties of N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide?
N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide has a molecular weight of 394.48 g/mol, XLogP of 2.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]-3-(1,2,4-triazol-1-yl)propanamide is sourced from PubChem (CID 42428692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).