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

C17H18ClN3O4 — CID 122146306

IUPAC2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cnn(-c2cccc(Cl)c2)c1)C1CCOCC1
InChIInChI=1S/C17H18ClN3O4/c18-13-2-1-3-15(8-13)21-10-12(9-19-21)17(24)20(11-16(22)23)14-4-6-25-7-5-14/h1-3,8-10,14H,4-7,11H2,(H,22,23)
InChIKeyMAAYCTOVOBTSJR-UHFFFAOYSA-N
MW363.80 g/mol
LogP2.23
Rot. Bonds5

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

2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid (PubChem CID 122146306) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is 2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid
PubChem CID122146306
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid
SMILESO=C(O)CN(C(=O)c1cnn(-c2cccc(Cl)c2)c1)C1CCOCC1
InChIInChI=1S/C17H18ClN3O4/c18-13-2-1-3-15(8-13)21-10-12(9-19-21)17(24)20(11-16(22)23)14-4-6-25-7-5-14/h1-3,8-10,14H,4-7,11H2,(H,22,23)
InChIKeyMAAYCTOVOBTSJR-UHFFFAOYSA-N
XLogP2.23
TPSA84.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-cyclopropylamino]acetic acid
CID 119195523
3-[[1-(4-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]propanoic acid
CID 119212309
2-[(4-chlorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 154742650
1-(3-chlorophenyl)-N-propyl-N-pyrrolidin-3-ylpyrazole-4-carboxamide
CID 119532202
2-[(2,5-dichlorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 119211299
2-[[3-(3-chlorophenyl)-1,2-oxazole-5-carbonyl]-(oxan-4-yl)amino]acetic acid
CID 119211227
N-benzyl-1-(3-chlorophenyl)-N-(1-morpholin-4-ylpropan-2-yl)pyrazole-4-carboxamide
CID 56500434
N-cyclopropyl-N-(2-hydroxyethyl)-1-phenylpyrazole-4-carboxamide
CID 43576931
2-[(4-chloro-2-fluorobenzoyl)-(oxan-4-yl)amino]acetic acid
CID 119211140
1-[1-(3-chlorophenyl)pyrazole-4-carbonyl]piperidine-4-carboxylic acid
CID 154739511
2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-methylamino]-2-methylpropanoic acid
CID 119200852
1-(3-chlorophenyl)-N,N-bis(thiophen-2-ylmethyl)pyrazole-4-carboxamide
CID 55875521

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid?
The IUPAC name of 2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid (CID 122146306) is 2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid.
What is the SMILES notation for 2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid?
The canonical SMILES for 2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid is O=C(O)CN(C(=O)c1cnn(-c2cccc(Cl)c2)c1)C1CCOCC1.
What is the InChIKey of 2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid?
The InChIKey is MAAYCTOVOBTSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O4/c18-13-2-1-3-15(8-13)21-10-12(9-19-21)17(24)20(11-16(22)23)14-4-6-25-7-5-14/h1-3,8-10,14H,4-7,11H2,(H,22,23).
What are the key properties of 2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid?
2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid has a molecular weight of 363.80 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3-chlorophenyl)pyrazole-4-carbonyl]-(oxan-4-yl)amino]acetic acid is sourced from PubChem (CID 122146306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).