1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid

C14H12ClF2N3O4 — CID 19483030

IUPAC1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C14H12ClF2N3O4/c15-10-5-9(1-2-11(10)24-14(16)17)19-12(21)3-4-20-7-8(6-18-20)13(22)23/h1-2,5-7,14H,3-4H2,(H,19,21)(H,22,23)
InChIKeyQBDKYXUSVFHLQY-UHFFFAOYSA-N
MW359.72 g/mol
LogP2.86
Rot. Bonds7

About 1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid

1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid (PubChem CID 19483030) has the molecular formula C14H12ClF2N3O4 and a molecular weight of 359.72 g/mol. Its IUPAC name is 1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
PubChem CID19483030
Molecular FormulaC14H12ClF2N3O4
Molecular Weight359.72 g/mol
Exact Mass359.05
IUPAC Name1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid
SMILESO=C(CCn1cc(C(=O)O)cn1)Nc1ccc(OC(F)F)c(Cl)c1
InChIInChI=1S/C14H12ClF2N3O4/c15-10-5-9(1-2-11(10)24-14(16)17)19-12(21)3-4-20-7-8(6-18-20)13(22)23/h1-2,5-7,14H,3-4H2,(H,19,21)(H,22,23)
InChIKeyQBDKYXUSVFHLQY-UHFFFAOYSA-N
XLogP2.86
TPSA93.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.72
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(3,4-dichloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482906
N-[3-chloro-4-(difluoromethoxy)phenyl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 8892189
1-[3-(3-chloroanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482990
1-[3-(3,4-dimethylanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482916
1-[3-(4-acetamidoanilino)-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19482893
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502522
3-acetamido-N-[3-chloro-4-(difluoromethoxy)phenyl]propanamide
CID 16589515
2-chloro-N-[3-chloro-4-(difluoromethoxy)phenyl]acetamide
CID 4885557
1-[3-oxo-3-[3-(trifluoromethyl)anilino]propyl]pyrazole-4-carboxylic acid
CID 19482868
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-(1-phenylpyrazol-4-yl)acetamide
CID 16621443
3-[4-[(3,4-dichlorophenyl)carbamoyl]pyrazol-1-yl]propanoic acid
CID 19471125
N-[3-chloro-4-(difluoromethoxy)phenyl]-2-[4-(pyridin-4-ylmethyl)piperazin-1-yl]acetamide
CID 112801340

Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid (CID 19483030) is 1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid is O=C(CCn1cc(C(=O)O)cn1)Nc1ccc(OC(F)F)c(Cl)c1.
What is the InChIKey of 1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid?
The InChIKey is QBDKYXUSVFHLQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClF2N3O4/c15-10-5-9(1-2-11(10)24-14(16)17)19-12(21)3-4-20-7-8(6-18-20)13(22)23/h1-2,5-7,14H,3-4H2,(H,19,21)(H,22,23).
What are the key properties of 1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid?
1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid has a molecular weight of 359.72 g/mol, XLogP of 2.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-chloro-4-(difluoromethoxy)anilino]-3-oxopropyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19483030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).