N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide

C15H16ClN3O3 — CID 110004340

IUPACN-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide
SMILESCCn1cc(C(=O)C(=O)NC(CO)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C15H16ClN3O3/c1-2-19-8-11(7-17-19)14(21)15(22)18-13(9-20)10-3-5-12(16)6-4-10/h3-8,13,20H,2,9H2,1H3,(H,18,22)
InChIKeyRCCYNHILROIBMA-UHFFFAOYSA-N
MW321.76 g/mol
LogP1.59
Rot. Bonds6

About N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide

N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide (PubChem CID 110004340) has the molecular formula C15H16ClN3O3 and a molecular weight of 321.76 g/mol. Its IUPAC name is N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide.

Molecular Properties

Compound NameN-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide
PubChem CID110004340
Molecular FormulaC15H16ClN3O3
Molecular Weight321.76 g/mol
Exact Mass321.09
IUPAC NameN-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide
SMILESCCn1cc(C(=O)C(=O)NC(CO)c2ccc(Cl)cc2)cn1
InChIInChI=1S/C15H16ClN3O3/c1-2-19-8-11(7-17-19)14(21)15(22)18-13(9-20)10-3-5-12(16)6-4-10/h3-8,13,20H,2,9H2,1H3,(H,18,22)
InChIKeyRCCYNHILROIBMA-UHFFFAOYSA-N
XLogP1.59
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.76
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-[1-(4-chlorophenyl)-2-hydroxyethyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 56965183
N-[(2R)-2-(4-chlorophenyl)-2-hydroxyethyl]-1-(2-methoxyethyl)-3-methylpyrazole-4-carboxamide
CID 137979580
(3-chloro-4-fluorophenyl){[(3-methyl-1-propyl-1H-pyrazol-4-yl)carbonyl]amino}acetic acid
CID 72924890
4-chloro-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-1-methyl-1H-pyrazole-3-carboxamide
CID 74233586
N-[2-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-1-ethylpyrazole-4-carboxamide
CID 75394518
3-(4-Chloro-3-fluorophenyl)-3-[(1-methylpyrazole-4-carbonyl)amino]propanoic acid
CID 75497807
3-(4-Chloro-3-fluorophenyl)-3-[(1-ethylpyrazole-4-carbonyl)amino]propanoic acid
CID 75497808
2-(4-Chloro-3-fluorophenyl)-2-[1-(1-propan-2-ylpyrazol-4-yl)ethylamino]ethanol
CID 75515240
N-[1-(4-chloro-3-fluorophenyl)-2-hydroxyethyl]-2-(1-methylpyrazol-4-yl)acetamide
CID 86800515
3-[(1-Tert-butylpyrazole-4-carbonyl)amino]-3-(4-chloro-3-fluorophenyl)propanoic acid
CID 91647062
(2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1R)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol
CID 97158406
(2R)-2-(4-chloro-3-fluorophenyl)-2-[[(1S)-1-(1-propan-2-ylpyrazol-4-yl)ethyl]amino]ethanol
CID 97158407

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide?
The IUPAC name of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide (CID 110004340) is N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide.
What is the SMILES notation for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide?
The canonical SMILES for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide is CCn1cc(C(=O)C(=O)NC(CO)c2ccc(Cl)cc2)cn1.
What is the InChIKey of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide?
The InChIKey is RCCYNHILROIBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O3/c1-2-19-8-11(7-17-19)14(21)15(22)18-13(9-20)10-3-5-12(16)6-4-10/h3-8,13,20H,2,9H2,1H3,(H,18,22).
What are the key properties of N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide?
N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide has a molecular weight of 321.76 g/mol, XLogP of 1.59, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(1-ethylpyrazol-4-yl)-2-oxoacetamide is sourced from PubChem (CID 110004340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).