2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid

C17H17Cl2N3O4 — CID 120548176

IUPAC2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1cnn(-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H17Cl2N3O4/c18-12-3-4-14(13(19)6-12)22-8-11(7-20-22)16(23)21-15(17(24)25)10-2-1-5-26-9-10/h3-4,6-8,10,15H,1-2,5,9H2,(H,21,23)(H,24,25)
InChIKeyONJROXLDRKPWFZ-UHFFFAOYSA-N
MW398.25 g/mol
LogP2.79
Rot. Bonds5

About 2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid

2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid (PubChem CID 120548176) has the molecular formula C17H17Cl2N3O4 and a molecular weight of 398.25 g/mol. Its IUPAC name is 2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid.

Molecular Properties

Compound Name2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid
PubChem CID120548176
Molecular FormulaC17H17Cl2N3O4
Molecular Weight398.25 g/mol
Exact Mass397.06
IUPAC Name2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid
SMILESO=C(NC(C(=O)O)C1CCCOC1)c1cnn(-c2ccc(Cl)cc2Cl)c1
InChIInChI=1S/C17H17Cl2N3O4/c18-12-3-4-14(13(19)6-12)22-8-11(7-20-22)16(23)21-15(17(24)25)10-2-1-5-26-9-10/h3-4,6-8,10,15H,1-2,5,9H2,(H,21,23)(H,24,25)
InChIKeyONJROXLDRKPWFZ-UHFFFAOYSA-N
XLogP2.79
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.25
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-methylpyrazol-1-yl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547937
2-[(5-chloro-2-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120690229
2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-phenylacetic acid
CID 154863010
(2R)-2-[[3-methyl-4-(1,2,4-triazol-1-yl)benzoyl]amino]-2-[(3S)-oxan-3-yl]acetic acid
CID 129467866
2-[(4-methylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120549071
2-[[1-(3-chlorophenyl)pyrazole-3-carbonyl]amino]-2-(oxan-3-yl)acetic acid
CID 120549037
2-[[3-(4-chlorophenoxy)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547587
1-(2,4-dichlorophenyl)-N-[3-(propan-2-ylcarbamoyl)cyclohexyl]pyrazole-4-carboxamide
CID 86961111
(2S)-2-[(1-methyl-2-oxo-3,4-dihydroquinoline-6-carbonyl)amino]-2-[(3R)-oxan-3-yl]acetic acid
CID 129467688
2-[(3,5-dimethylbenzoyl)amino]-2-(oxan-3-yl)acetic acid
CID 120547871
2-[[4-chloro-3-(2-oxoimidazolidin-1-yl)benzoyl]amino]-2-(oxan-3-yl)acetic acid
CID 120547529
2-(1-benzothiophene-5-carbonylamino)-2-(oxan-3-yl)acetic acid
CID 120548414

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The IUPAC name of 2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid (CID 120548176) is 2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid.
What is the SMILES notation for 2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The canonical SMILES for 2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid is O=C(NC(C(=O)O)C1CCCOC1)c1cnn(-c2ccc(Cl)cc2Cl)c1.
What is the InChIKey of 2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
The InChIKey is ONJROXLDRKPWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2N3O4/c18-12-3-4-14(13(19)6-12)22-8-11(7-20-22)16(23)21-15(17(24)25)10-2-1-5-26-9-10/h3-4,6-8,10,15H,1-2,5,9H2,(H,21,23)(H,24,25).
What are the key properties of 2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid?
2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid has a molecular weight of 398.25 g/mol, XLogP of 2.79, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,4-dichlorophenyl)pyrazole-4-carbonyl]amino]-2-(oxan-3-yl)acetic acid is sourced from PubChem (CID 120548176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).