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

C23H30N6O2 — CID 51494447

IUPAC3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide
SMILESCOc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)CCn2nc(C)nc2C)cc1
InChIInChI=1S/C23H30N6O2/c1-15-25-16(2)28(27-15)11-10-22(30)26-20-12-23(3,4)13-21-19(20)14-24-29(21)17-6-8-18(31-5)9-7-17/h6-9,14,20H,10-13H2,1-5H3,(H,26,30)/t20-/m1/s1
InChIKeyRLRWZYNSIJNKIK-HXUWFJFHSA-N
MW422.53 g/mol
LogP3.31
Rot. Bonds6

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

3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide (PubChem CID 51494447) has the molecular formula C23H30N6O2 and a molecular weight of 422.53 g/mol. Its IUPAC name is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide.

Molecular Properties

Compound Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide
PubChem CID51494447
Molecular FormulaC23H30N6O2
Molecular Weight422.53 g/mol
Exact Mass422.24
IUPAC Name3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide
SMILESCOc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)CCn2nc(C)nc2C)cc1
InChIInChI=1S/C23H30N6O2/c1-15-25-16(2)28(27-15)11-10-22(30)26-20-12-23(3,4)13-21-19(20)14-24-29(21)17-6-8-18(31-5)9-7-17/h6-9,14,20H,10-13H2,1-5H3,(H,26,30)/t20-/m1/s1
InChIKeyRLRWZYNSIJNKIK-HXUWFJFHSA-N
XLogP3.31
TPSA86.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.53
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide?
The IUPAC name of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide (CID 51494447) is 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide.
What is the SMILES notation for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide?
The canonical SMILES for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide is COc1ccc(-n2ncc3c2CC(C)(C)C[C@H]3NC(=O)CCn2nc(C)nc2C)cc1.
What is the InChIKey of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide?
The InChIKey is RLRWZYNSIJNKIK-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H30N6O2/c1-15-25-16(2)28(27-15)11-10-22(30)26-20-12-23(3,4)13-21-19(20)14-24-29(21)17-6-8-18(31-5)9-7-17/h6-9,14,20H,10-13H2,1-5H3,(H,26,30)/t20-/m1/s1.
What are the key properties of 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide?
3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide has a molecular weight of 422.53 g/mol, XLogP of 3.31, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethyl-1,2,4-triazol-1-yl)-N-[(4R)-1-(4-methoxyphenyl)-6,6-dimethyl-5,7-dihydro-4H-indazol-4-yl]propanamide is sourced from PubChem (CID 51494447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).