2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid

C13H18BrN3O3 — CID 138005704

IUPAC2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid
SMILESCn1cc(Br)c(C(=O)NC2(CC(=O)O)CCCCC2)n1
InChIInChI=1S/C13H18BrN3O3/c1-17-8-9(14)11(16-17)12(20)15-13(7-10(18)19)5-3-2-4-6-13/h8H,2-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyOMRBBQWXGDBJPN-UHFFFAOYSA-N
MW344.21 g/mol
LogP2.09
Rot. Bonds4

About 2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid

2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid (PubChem CID 138005704) has the molecular formula C13H18BrN3O3 and a molecular weight of 344.21 g/mol. Its IUPAC name is 2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid
PubChem CID138005704
Molecular FormulaC13H18BrN3O3
Molecular Weight344.21 g/mol
Exact Mass343.05
IUPAC Name2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid
SMILESCn1cc(Br)c(C(=O)NC2(CC(=O)O)CCCCC2)n1
InChIInChI=1S/C13H18BrN3O3/c1-17-8-9(14)11(16-17)12(20)15-13(7-10(18)19)5-3-2-4-6-13/h8H,2-7H2,1H3,(H,15,20)(H,18,19)
InChIKeyOMRBBQWXGDBJPN-UHFFFAOYSA-N
XLogP2.09
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-[(3-ethyl-1-methylpyrazole-4-carbonyl)amino]cyclobutyl]acetic acid
CID 102810261
2-[1-[(2,5-dimethylpyrazole-3-carbonyl)amino]cyclopentyl]acetic acid
CID 66127117
4-bromo-1-methylpyrazole-3-carbohydrazide
CID 605116
2-[1-[(1-methylimidazole-4-carbonyl)amino]cyclopropyl]acetic acid
CID 167791258
2-[1-[(5-bromofuran-3-carbonyl)amino]cyclohexyl]acetic acid
CID 75513389
2-[1-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]cyclohexyl]acetic acid
CID 64671752
2-[1-[(1-methylindazole-3-carbonyl)amino]cyclobutyl]acetic acid
CID 103117029
2-[1-[(4-methylbenzoyl)amino]cyclohexyl]acetic acid
CID 64671347
2-[1-[(3-methylpyridine-2-carbonyl)amino]cyclopentyl]acetic acid
CID 64671017
2-[1-[(3,5-dibromobenzoyl)amino]cyclobutyl]acetic acid
CID 114022529
2-[1-[(4-ethylbenzoyl)amino]cyclohexyl]acetic acid
CID 64671366
2-[1-[(2-bromopyridine-4-carbonyl)amino]cyclopentyl]acetic acid
CID 114037372

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid (CID 138005704) is 2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid is Cn1cc(Br)c(C(=O)NC2(CC(=O)O)CCCCC2)n1.
What is the InChIKey of 2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid?
The InChIKey is OMRBBQWXGDBJPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O3/c1-17-8-9(14)11(16-17)12(20)15-13(7-10(18)19)5-3-2-4-6-13/h8H,2-7H2,1H3,(H,15,20)(H,18,19).
What are the key properties of 2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid?
2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid has a molecular weight of 344.21 g/mol, XLogP of 2.09, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-bromo-1-methylpyrazole-3-carbonyl)amino]cyclohexyl]acetic acid is sourced from PubChem (CID 138005704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).