1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide

C20H18BrN3O2 — CID 97066451

IUPAC1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N[C@@H]2Cc3ccccc3[C@H]2O)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O2/c1-12-17(11-22-24(12)15-8-6-14(21)7-9-15)20(26)23-18-10-13-4-2-3-5-16(13)19(18)25/h2-9,11,18-19,25H,10H2,1H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyBMQUQDLHCYUWPM-RTBURBONSA-N
MW412.29 g/mol
LogP3.33
Rot. Bonds3

About 1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide

1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide (PubChem CID 97066451) has the molecular formula C20H18BrN3O2 and a molecular weight of 412.29 g/mol. Its IUPAC name is 1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide
PubChem CID97066451
Molecular FormulaC20H18BrN3O2
Molecular Weight412.29 g/mol
Exact Mass411.06
IUPAC Name1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide
SMILESCc1c(C(=O)N[C@@H]2Cc3ccccc3[C@H]2O)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C20H18BrN3O2/c1-12-17(11-22-24(12)15-8-6-14(21)7-9-15)20(26)23-18-10-13-4-2-3-5-16(13)19(18)25/h2-9,11,18-19,25H,10H2,1H3,(H,23,26)/t18-,19-/m1/s1
InChIKeyBMQUQDLHCYUWPM-RTBURBONSA-N
XLogP3.33
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.29
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 111696391
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CID 31942281
N-(4-aminocyclohexyl)-1-(4-bromophenyl)-5-methylpyrazole-4-carboxamide
CID 119476425
1-(4-bromophenyl)-5-methyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119451537
1-(4-bromophenyl)-N-(2-chlorophenyl)-5-methylpyrazole-4-carboxamide
CID 31777513
cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120678653
1-(4-bromophenyl)-N-(2-hydroxyphenyl)-5-methylpyrazole-4-carboxamide
CID 32908999
N-(4-bromophenyl)-5-methyl-1-phenylpyrazole-4-carboxamide
CID 41482979
1-(4-bromophenyl)-5-methyl-N-piperidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119426369
[1-(4-bromophenyl)-5-methylpyrazol-4-yl]-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 42943792
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-bromophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119457050
N-[(1R,2S)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]acetamide
CID 130969150

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide (CID 97066451) is 1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide is Cc1c(C(=O)N[C@@H]2Cc3ccccc3[C@H]2O)cnn1-c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide?
The InChIKey is BMQUQDLHCYUWPM-RTBURBONSA-N. The full InChI is InChI=1S/C20H18BrN3O2/c1-12-17(11-22-24(12)15-8-6-14(21)7-9-15)20(26)23-18-10-13-4-2-3-5-16(13)19(18)25/h2-9,11,18-19,25H,10H2,1H3,(H,23,26)/t18-,19-/m1/s1.
What are the key properties of 1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide?
1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide has a molecular weight of 412.29 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-N-[(1R,2R)-1-hydroxy-2,3-dihydro-1H-inden-2-yl]-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 97066451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).