1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid

C16H14FN5O3 — CID 19502809

IUPAC1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C16H14FN5O3/c17-14-4-2-1-3-11(14)7-21-9-13(6-19-21)20-15(23)10-22-8-12(5-18-22)16(24)25/h1-6,8-9H,7,10H2,(H,20,23)(H,24,25)
InChIKeyJPNIGZYXRZHSLJ-UHFFFAOYSA-N
MW343.32 g/mol
LogP1.60
Rot. Bonds6

About 1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid

1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (PubChem CID 19502809) has the molecular formula C16H14FN5O3 and a molecular weight of 343.32 g/mol. Its IUPAC name is 1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
PubChem CID19502809
Molecular FormulaC16H14FN5O3
Molecular Weight343.32 g/mol
Exact Mass343.11
IUPAC Name1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid
SMILESO=C(Cn1cc(C(=O)O)cn1)Nc1cnn(Cc2ccccc2F)c1
InChIInChI=1S/C16H14FN5O3/c17-14-4-2-1-3-11(14)7-21-9-13(6-19-21)20-15(23)10-22-8-12(5-18-22)16(24)25/h1-6,8-9H,7,10H2,(H,20,23)(H,24,25)
InChIKeyJPNIGZYXRZHSLJ-UHFFFAOYSA-N
XLogP1.60
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.32
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]butanamide
CID 19399998
1-[3-[[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]amino]-3-oxopropyl]pyrazole-4-carboxylic acid
CID 19483009
6-(1,3-dioxoisoindol-2-yl)-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]hexanamide
CID 19399871
1-[2-(3-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502590
1-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]pyrazole-4-carboxylic acid
CID 19502522
3-(dimethylamino)-N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]benzamide
CID 35590668
N-[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-2-(4-chloropyrazol-1-yl)acetamide
CID 19524916
cis-(1S,3R)-3-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]carbamoyl]-2,2-dimethylcyclopropane-1-carboxylic acid
CID 95390862
tert-butyl N-[1-[2-[[4-bromo-1-[(2-fluorophenyl)methyl]pyrazol-3-yl]amino]-2-oxoethyl]pyrazol-4-yl]carbamate
CID 166391462
1-[2-[[1-[(2-methylphenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-3-carboxylic acid
CID 19502079
N-[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]-2H-chromene-3-carboxamide
CID 75538254
1-[(2,4-difluorophenyl)methyl]pyrazole-4-carboxylic acid
CID 55045761

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid (CID 19502809) is 1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is O=C(Cn1cc(C(=O)O)cn1)Nc1cnn(Cc2ccccc2F)c1.
What is the InChIKey of 1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
The InChIKey is JPNIGZYXRZHSLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN5O3/c17-14-4-2-1-3-11(14)7-21-9-13(6-19-21)20-15(23)10-22-8-12(5-18-22)16(24)25/h1-6,8-9H,7,10H2,(H,20,23)(H,24,25).
What are the key properties of 1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid?
1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid has a molecular weight of 343.32 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-[(2-fluorophenyl)methyl]pyrazol-4-yl]amino]-2-oxoethyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19502809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).