cis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid

C18H21N3O4 — CID 163282616

IUPACcis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1c(-c2ccccc2)n[nH]c1[C@@H]1CCCC[C@@H]1C(=O)O)NO
InChIInChI=1S/C18H21N3O4/c22-15(21-25)10-14-16(11-6-2-1-3-7-11)19-20-17(14)12-8-4-5-9-13(12)18(23)24/h1-3,6-7,12-13,25H,4-5,8-10H2,(H,19,20)(H,21,22)(H,23,24)/t12-,13+/m1/s1
InChIKeyLJWNMMBBWBKWGI-OLZOCXBDSA-N
MW343.38 g/mol
LogP2.48
Rot. Bonds5

About cis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid

cis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid (PubChem CID 163282616) has the molecular formula C18H21N3O4 and a molecular weight of 343.38 g/mol. Its IUPAC name is cis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Namecis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid
PubChem CID163282616
Molecular FormulaC18H21N3O4
Molecular Weight343.38 g/mol
Exact Mass343.15
IUPAC Namecis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid
SMILESO=C(Cc1c(-c2ccccc2)n[nH]c1[C@@H]1CCCC[C@@H]1C(=O)O)NO
InChIInChI=1S/C18H21N3O4/c22-15(21-25)10-14-16(11-6-2-1-3-7-11)19-20-17(14)12-8-4-5-9-13(12)18(23)24/h1-3,6-7,12-13,25H,4-5,8-10H2,(H,19,20)(H,21,22)(H,23,24)/t12-,13+/m1/s1
InChIKeyLJWNMMBBWBKWGI-OLZOCXBDSA-N
XLogP2.48
TPSA115.31 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.38
LogP ≤ 52.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid?
The IUPAC name of cis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid (CID 163282616) is cis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for cis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid?
The canonical SMILES for cis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid is O=C(Cc1c(-c2ccccc2)n[nH]c1[C@@H]1CCCC[C@@H]1C(=O)O)NO.
What is the InChIKey of cis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid?
The InChIKey is LJWNMMBBWBKWGI-OLZOCXBDSA-N. The full InChI is InChI=1S/C18H21N3O4/c22-15(21-25)10-14-16(11-6-2-1-3-7-11)19-20-17(14)12-8-4-5-9-13(12)18(23)24/h1-3,6-7,12-13,25H,4-5,8-10H2,(H,19,20)(H,21,22)(H,23,24)/t12-,13+/m1/s1.
What are the key properties of cis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid?
cis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid has a molecular weight of 343.38 g/mol, XLogP of 2.48, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-[4-[2-(hydroxyamino)-2-oxoethyl]-3-phenyl-1H-pyrazol-5-yl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 163282616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).