6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide

C22H27N5O3S — CID 118737137

IUPAC6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
SMILESCC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CS(C)(=O)=O)c4ccccc4)c3)n[nH]c2C1
InChIInChI=1S/C22H27N5O3S/c1-22(2)10-9-17-18(11-22)25-26-20(17)21(28)24-16-12-23-27(13-16)19(14-31(3,29)30)15-7-5-4-6-8-15/h4-8,12-13,19H,9-11,14H2,1-3H3,(H,24,28)(H,25,26)/t19-/m0/s1
InChIKeySFNLOYSFTSUDRG-IBGZPJMESA-N
MW441.56 g/mol
LogP3.01
Rot. Bonds6

About 6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide

6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide (PubChem CID 118737137) has the molecular formula C22H27N5O3S and a molecular weight of 441.56 g/mol. Its IUPAC name is 6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
PubChem CID118737137
Molecular FormulaC22H27N5O3S
Molecular Weight441.56 g/mol
Exact Mass441.18
IUPAC Name6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide
SMILESCC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CS(C)(=O)=O)c4ccccc4)c3)n[nH]c2C1
InChIInChI=1S/C22H27N5O3S/c1-22(2)10-9-17-18(11-22)25-26-20(17)21(28)24-16-12-23-27(13-16)19(14-31(3,29)30)15-7-5-4-6-8-15/h4-8,12-13,19H,9-11,14H2,1-3H3,(H,24,28)(H,25,26)/t19-/m0/s1
InChIKeySFNLOYSFTSUDRG-IBGZPJMESA-N
XLogP3.01
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.56
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of 6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide (CID 118737137) is 6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for 6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for 6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide is CC1(C)CCc2c(C(=O)Nc3cnn([C@@H](CS(C)(=O)=O)c4ccccc4)c3)n[nH]c2C1.
What is the InChIKey of 6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide?
The InChIKey is SFNLOYSFTSUDRG-IBGZPJMESA-N. The full InChI is InChI=1S/C22H27N5O3S/c1-22(2)10-9-17-18(11-22)25-26-20(17)21(28)24-16-12-23-27(13-16)19(14-31(3,29)30)15-7-5-4-6-8-15/h4-8,12-13,19H,9-11,14H2,1-3H3,(H,24,28)(H,25,26)/t19-/m0/s1.
What are the key properties of 6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide?
6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide has a molecular weight of 441.56 g/mol, XLogP of 3.01, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,6-dimethyl-N-[1-[(1R)-2-methylsulfonyl-1-phenylethyl]pyrazol-4-yl]-1,4,5,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 118737137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).