(2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid

C16H18BrN3O3 — CID 119369395

IUPAC(2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1c(C(=O)N[C@@H](C(=O)O)C(C)C)cnn1-c1cccc(Br)c1
InChIInChI=1S/C16H18BrN3O3/c1-9(2)14(16(22)23)19-15(21)13-8-18-20(10(13)3)12-6-4-5-11(17)7-12/h4-9,14H,1-3H3,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyHMIOYEKCZZNBTF-CQSZACIVSA-N
MW380.24 g/mol
LogP2.78
Rot. Bonds5

About (2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid

(2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid (PubChem CID 119369395) has the molecular formula C16H18BrN3O3 and a molecular weight of 380.24 g/mol. Its IUPAC name is (2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name(2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
PubChem CID119369395
Molecular FormulaC16H18BrN3O3
Molecular Weight380.24 g/mol
Exact Mass379.05
IUPAC Name(2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
SMILESCc1c(C(=O)N[C@@H](C(=O)O)C(C)C)cnn1-c1cccc(Br)c1
InChIInChI=1S/C16H18BrN3O3/c1-9(2)14(16(22)23)19-15(21)13-8-18-20(10(13)3)12-6-4-5-11(17)7-12/h4-9,14H,1-3H3,(H,19,21)(H,22,23)/t14-/m1/s1
InChIKeyHMIOYEKCZZNBTF-CQSZACIVSA-N
XLogP2.78
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.24
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid with MolForge

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Related Compounds

(2S)-3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]butanoic acid
CID 119360282
(2R)-2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119368921
2-[[1-(4-fluorophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid
CID 119170322
3-methyl-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]pentanoic acid
CID 119212172
2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-cyclopropylamino]propanoic acid
CID 119202302
2-[2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]ethylsulfanyl]acetic acid
CID 119241465
(2R)-2-[[5-methyl-1-[3-(trifluoromethyl)phenyl]pyrazole-4-carbonyl]amino]propanoic acid
CID 119244624
methyl 3-(3-bromophenyl)-3-[(5-methyl-1-phenylpyrazole-4-carbonyl)amino]propanoate
CID 60568769
3-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-methylamino]propanoic acid
CID 119232427
1-(3-bromophenyl)-5-methyl-N-(2H-tetrazol-5-yl)pyrazole-4-carboxamide
CID 56781570
2-[[1-(3-chlorophenyl)-5-methylpyrazole-4-carbonyl]amino]butanoic acid
CID 119223906
2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]-(2-methylpropyl)amino]acetic acid
CID 119192679

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
The IUPAC name of (2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid (CID 119369395) is (2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid.
What is the SMILES notation for (2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
The canonical SMILES for (2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid is Cc1c(C(=O)N[C@@H](C(=O)O)C(C)C)cnn1-c1cccc(Br)c1.
What is the InChIKey of (2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
The InChIKey is HMIOYEKCZZNBTF-CQSZACIVSA-N. The full InChI is InChI=1S/C16H18BrN3O3/c1-9(2)14(16(22)23)19-15(21)13-8-18-20(10(13)3)12-6-4-5-11(17)7-12/h4-9,14H,1-3H3,(H,19,21)(H,22,23)/t14-/m1/s1.
What are the key properties of (2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid?
(2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid has a molecular weight of 380.24 g/mol, XLogP of 2.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[1-(3-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]-3-methylbutanoic acid is sourced from PubChem (CID 119369395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).