N-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide

C22H23N3O4 — CID 39377548

IUPACN-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1OC)-c1c(c(C(=O)NC[C@@H](O)c3ccccc3)nn1C)C2
InChIInChI=1S/C22H23N3O4/c1-25-21-15-11-19(29-3)18(28-2)10-14(15)9-16(21)20(24-25)22(27)23-12-17(26)13-7-5-4-6-8-13/h4-8,10-11,17,26H,9,12H2,1-3H3,(H,23,27)/t17-/m1/s1
InChIKeyKBEAOAAMNIRTAL-QGZVFWFLSA-N
MW393.44 g/mol
LogP2.47
Rot. Bonds6

About N-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide

N-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide (PubChem CID 39377548) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
PubChem CID39377548
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
SMILESCOc1cc2c(cc1OC)-c1c(c(C(=O)NC[C@@H](O)c3ccccc3)nn1C)C2
InChIInChI=1S/C22H23N3O4/c1-25-21-15-11-19(29-3)18(28-2)10-14(15)9-16(21)20(24-25)22(27)23-12-17(26)13-7-5-4-6-8-13/h4-8,10-11,17,26H,9,12H2,1-3H3,(H,23,27)/t17-/m1/s1
InChIKeyKBEAOAAMNIRTAL-QGZVFWFLSA-N
XLogP2.47
TPSA85.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]benzoic acid
CID 39378283
methyl 2-[(6,7-dimethoxy-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carbonyl)amino]acetate
CID 29132718
(6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazol-3-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 39309736
6,7-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 29135910
6,7-dimethoxy-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxylic acid
CID 39377695
N-[(2R)-2-hydroxy-2-phenylethyl]-3-methoxy-4-methylbenzamide
CID 93033692
3-amino-N-(2-hydroxy-2-phenylethyl)-4-methoxybenzamide
CID 43498531
1-(4-fluorophenyl)-6,7-dimethoxy-N-(pyridin-3-ylmethyl)-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 39046743
1-(2,5-dichlorophenyl)-N-(2-hydroxyethyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 39311103
6,7-dimethoxy-N-[(4-methoxyphenyl)methyl]-N-methyl-1-phenyl-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 39342575
N-[(2S)-2-hydroxy-2-phenylethyl]benzamide
CID 6542363
1-(2,5-dichlorophenyl)-N-(3-hydroxypropyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazole-3-carboxamide
CID 39335122

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The IUPAC name of N-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide (CID 39377548) is N-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide.
What is the SMILES notation for N-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The canonical SMILES for N-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide is COc1cc2c(cc1OC)-c1c(c(C(=O)NC[C@@H](O)c3ccccc3)nn1C)C2.
What is the InChIKey of N-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?
The InChIKey is KBEAOAAMNIRTAL-QGZVFWFLSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-25-21-15-11-19(29-3)18(28-2)10-14(15)9-16(21)20(24-25)22(27)23-12-17(26)13-7-5-4-6-8-13/h4-8,10-11,17,26H,9,12H2,1-3H3,(H,23,27)/t17-/m1/s1.
What are the key properties of N-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide?
N-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-hydroxy-2-phenylethyl]-6,7-dimethoxy-1-methyl-4H-indeno[2,1-d]pyrazole-3-carboxamide is sourced from PubChem (CID 39377548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).