cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid

C17H18BrN3O3 — CID 120678653

IUPACcis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1c(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3O3/c1-10-15(9-19-21(10)14-6-3-12(18)4-7-14)16(22)20-13-5-2-11(8-13)17(23)24/h3-4,6-7,9,11,13H,2,5,8H2,1H3,(H,20,22)(H,23,24)/t11-,13+/m1/s1
InChIKeyVHRUIWYHTJQVTN-YPMHNXCESA-N
MW392.25 g/mol
LogP2.93
Rot. Bonds4

About cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid

cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120678653) has the molecular formula C17H18BrN3O3 and a molecular weight of 392.25 g/mol. Its IUPAC name is cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120678653
Molecular FormulaC17H18BrN3O3
Molecular Weight392.25 g/mol
Exact Mass391.05
IUPAC Namecis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESCc1c(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cnn1-c1ccc(Br)cc1
InChIInChI=1S/C17H18BrN3O3/c1-10-15(9-19-21(10)14-6-3-12(18)4-7-14)16(22)20-13-5-2-11(8-13)17(23)24/h3-4,6-7,9,11,13H,2,5,8H2,1H3,(H,20,22)(H,23,24)/t11-,13+/m1/s1
InChIKeyVHRUIWYHTJQVTN-YPMHNXCESA-N
XLogP2.93
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.25
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-aminocyclohexyl)-1-(4-bromophenyl)-5-methylpyrazole-4-carboxamide
CID 119476425
1-(4-bromophenyl)-N-cycloheptyl-5-methylpyrazole-4-carboxamide
CID 31942281
N-(8-azabicyclo[3.2.1]octan-3-yl)-1-(4-bromophenyl)-5-methylpyrazole-4-carboxamide;hydrochloride
CID 119457050
1-(4-bromophenyl)-5-methyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119451537
1-(4-bromophenyl)-5-methyl-N-piperidin-3-ylpyrazole-4-carboxamide;hydrochloride
CID 119426369
cis-(1S,3R)-3-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid
CID 120676356
tert-butyl 4-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]piperidine-1-carboxylate
CID 52731132
1-(4-bromophenyl)-N-[1-[(4-fluorophenyl)methyl]piperidin-4-yl]-5-methylpyrazole-4-carboxamide
CID 55959425
4-[[1-(4-methylphenyl)-5-propan-2-ylpyrazole-4-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 119229971
(3S)-1-[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]piperidine-3-carboxylic acid
CID 119113662
4-[(1,5-dimethylpyrazole-4-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 60807901
1-(4-bromophenyl)-5-methyl-N-prop-2-ynylpyrazole-4-carboxamide
CID 32693366

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120678653) is cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid is Cc1c(C(=O)N[C@H]2CC[C@@H](C(=O)O)C2)cnn1-c1ccc(Br)cc1.
What is the InChIKey of cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is VHRUIWYHTJQVTN-YPMHNXCESA-N. The full InChI is InChI=1S/C17H18BrN3O3/c1-10-15(9-19-21(10)14-6-3-12(18)4-7-14)16(22)20-13-5-2-11(8-13)17(23)24/h3-4,6-7,9,11,13H,2,5,8H2,1H3,(H,20,22)(H,23,24)/t11-,13+/m1/s1.
What are the key properties of cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 392.25 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3S)-3-[[1-(4-bromophenyl)-5-methylpyrazole-4-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120678653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).