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

C16H16BrN3O3 — CID 120677069

IUPACcis-(1S,3R)-3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C16H16BrN3O3/c17-11-4-1-9(2-5-11)13-8-14(20-19-13)15(21)18-12-6-3-10(7-12)16(22)23/h1-2,4-5,8,10,12H,3,6-7H2,(H,18,21)(H,19,20)(H,22,23)/t10-,12+/m0/s1
InChIKeyPUYGPGKUMAASLH-CMPLNLGQSA-N
MW378.23 g/mol
LogP2.82
Rot. Bonds4

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

cis-(1S,3R)-3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid (PubChem CID 120677069) has the molecular formula C16H16BrN3O3 and a molecular weight of 378.23 g/mol. Its IUPAC name is cis-(1S,3R)-3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,3R)-3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
PubChem CID120677069
Molecular FormulaC16H16BrN3O3
Molecular Weight378.23 g/mol
Exact Mass377.04
IUPAC Namecis-(1S,3R)-3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid
SMILESO=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1cc(-c2ccc(Br)cc2)n[nH]1
InChIInChI=1S/C16H16BrN3O3/c17-11-4-1-9(2-5-11)13-8-14(20-19-13)15(21)18-12-6-3-10(7-12)16(22)23/h1-2,4-5,8,10,12H,3,6-7H2,(H,18,21)(H,19,20)(H,22,23)/t10-,12+/m0/s1
InChIKeyPUYGPGKUMAASLH-CMPLNLGQSA-N
XLogP2.82
TPSA95.08 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.23
LogP ≤ 52.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?
The IUPAC name of cis-(1S,3R)-3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid (CID 120677069) is cis-(1S,3R)-3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,3R)-3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?
The canonical SMILES for cis-(1S,3R)-3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid is O=C(N[C@@H]1CC[C@H](C(=O)O)C1)c1cc(-c2ccc(Br)cc2)n[nH]1.
What is the InChIKey of cis-(1S,3R)-3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?
The InChIKey is PUYGPGKUMAASLH-CMPLNLGQSA-N. The full InChI is InChI=1S/C16H16BrN3O3/c17-11-4-1-9(2-5-11)13-8-14(20-19-13)15(21)18-12-6-3-10(7-12)16(22)23/h1-2,4-5,8,10,12H,3,6-7H2,(H,18,21)(H,19,20)(H,22,23)/t10-,12+/m0/s1.
What are the key properties of cis-(1S,3R)-3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid?
cis-(1S,3R)-3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid has a molecular weight of 378.23 g/mol, XLogP of 2.82, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-[[3-(4-bromophenyl)-1H-pyrazole-5-carbonyl]amino]cyclopentane-1-carboxylic acid is sourced from PubChem (CID 120677069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).