2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

C19H22ClN3O4 — CID 120696695

IUPAC2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)C2(c3cccc(Cl)c3)CCOCC2)cn1
InChIInChI=1S/C19H22ClN3O4/c1-18(2,17(25)26)23-12-15(11-21-23)22-16(24)19(6-8-27-9-7-19)13-4-3-5-14(20)10-13/h3-5,10-12H,6-9H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyXQPOGADCNWWMRA-UHFFFAOYSA-N
MW391.86 g/mol
LogP3.04
Rot. Bonds5

About 2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid

2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (PubChem CID 120696695) has the molecular formula C19H22ClN3O4 and a molecular weight of 391.86 g/mol. Its IUPAC name is 2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
PubChem CID120696695
Molecular FormulaC19H22ClN3O4
Molecular Weight391.86 g/mol
Exact Mass391.13
IUPAC Name2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
SMILESCC(C)(C(=O)O)n1cc(NC(=O)C2(c3cccc(Cl)c3)CCOCC2)cn1
InChIInChI=1S/C19H22ClN3O4/c1-18(2,17(25)26)23-12-15(11-21-23)22-16(24)19(6-8-27-9-7-19)13-4-3-5-14(20)10-13/h3-5,10-12H,6-9H2,1-2H3,(H,22,24)(H,25,26)
InChIKeyXQPOGADCNWWMRA-UHFFFAOYSA-N
XLogP3.04
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[1-(3-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696186
2-[4-[[1-(3-fluorophenyl)cyclopentanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696919
2-[4-[[1-(4-bromophenyl)cyclopropanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696592
2-[4-[[1-(3-methoxy-4-methylphenyl)cyclopentanecarbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696531
4-(3-chlorophenyl)-N-(2-methyl-1,3-benzoxazol-6-yl)oxane-4-carboxamide
CID 86828959
2-[4-[[2-(3-chlorophenyl)-3-methylbutanoyl]amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696485
N-[4-chloro-3-(diethylsulfamoyl)phenyl]-4-(3-chlorophenyl)oxane-4-carboxamide
CID 55996926
2-[4-[(1-benzylcyclopropanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120696283
N-(3-acetamidophenyl)-1-(3-chlorophenyl)cyclopropane-1-carboxamide
CID 110439128
1-(3-chlorophenyl)-N-[4-(dimethylamino)phenyl]cyclopropane-1-carboxamide
CID 110439132
4-[[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 120542936
2-[4-[(1-benzylcyclobutanecarbonyl)amino]pyrazol-1-yl]-2-methylpropanoic acid
CID 120697767

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The IUPAC name of 2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid (CID 120696695) is 2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The canonical SMILES for 2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is CC(C)(C(=O)O)n1cc(NC(=O)C2(c3cccc(Cl)c3)CCOCC2)cn1.
What is the InChIKey of 2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
The InChIKey is XQPOGADCNWWMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN3O4/c1-18(2,17(25)26)23-12-15(11-21-23)22-16(24)19(6-8-27-9-7-19)13-4-3-5-14(20)10-13/h3-5,10-12H,6-9H2,1-2H3,(H,22,24)(H,25,26).
What are the key properties of 2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid?
2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid has a molecular weight of 391.86 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(3-chlorophenyl)oxane-4-carbonyl]amino]pyrazol-1-yl]-2-methylpropanoic acid is sourced from PubChem (CID 120696695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).