4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid

C23H23FN4O3 — CID 174543576

IUPAC4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(NC(=O)n3ccc(Nc4ccccc4F)n3)cc2)CC1
InChIInChI=1S/C23H23FN4O3/c24-19-3-1-2-4-20(19)26-21-13-14-28(27-21)23(31)25-18-11-9-16(10-12-18)15-5-7-17(8-6-15)22(29)30/h1-4,9-15,17H,5-8H2,(H,25,31)(H,26,27)(H,29,30)
InChIKeyWOWCSXCGHNVSAQ-UHFFFAOYSA-N
MW422.46 g/mol
LogP5.20
Rot. Bonds5

About 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid

4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid (PubChem CID 174543576) has the molecular formula C23H23FN4O3 and a molecular weight of 422.46 g/mol. Its IUPAC name is 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid
PubChem CID174543576
Molecular FormulaC23H23FN4O3
Molecular Weight422.46 g/mol
Exact Mass422.18
IUPAC Name4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid
SMILESO=C(O)C1CCC(c2ccc(NC(=O)n3ccc(Nc4ccccc4F)n3)cc2)CC1
InChIInChI=1S/C23H23FN4O3/c24-19-3-1-2-4-20(19)26-21-13-14-28(27-21)23(31)25-18-11-9-16(10-12-18)15-5-7-17(8-6-15)22(29)30/h1-4,9-15,17H,5-8H2,(H,25,31)(H,26,27)(H,29,30)
InChIKeyWOWCSXCGHNVSAQ-UHFFFAOYSA-N
XLogP5.20
TPSA96.25 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.46
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

5-methyl-2-{4-oxo-4-[(1-phenyl-1H-pyrazol-3-yl)amino]butan-2-yl}hexanoic acid
CID 3540028
3-(4-{[3-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-1H-pyrazol-1-yl]methyl}phenyl)propanoic acid
CID 23647514
3-(4-{[4-(4-{[(2-methylphenyl)carbamoyl]amino}phenyl)-1H-pyrazol-1-yl]methyl}phenyl)propanoic acid
CID 23647517
2-[4-(dimethylamino)phenyl]-N-[1-[(4-fluorophenyl)methyl]pyrazol-3-yl]propanamide
CID 145967321
2-[2,6-Dimethyl-4-[[1-[3-(trifluoromethyl)phenyl]pyrazol-3-yl]amino]phenyl]acetic acid
CID 23174530
4-(3-(4-(3-(2,4-Difluorophenyl)ureido)phenyl)-1H-pyrazol-1-yl)cyclohexane carboxylic acid
CID 66610130
4-(3-(4-(3-(2-Fluorophenyl)ureido)phenyl)-1H-pyrazol-1-yl)cyclohexane carboxylic acid
CID 66610685
2-[4-[4-[5-[[1-Methyl-3-(trifluoromethyl)pyrazol-5-yl]amino]-2-pyridinyl]phenyl]cyclohexyl]acetic acid
CID 66615899
2-[2-[[3-[3-(Aminomethyl)-5-fluorophenyl]-5-[(1-methylpyrazol-3-yl)amino]benzoyl]amino]phenyl]acetic acid
CID 121347686
methyl 2-[(4S)-4-[4-carbamoyl-3-(4-fluoroanilino)pyrazol-1-yl]-3-methyliminocyclohexyl]acetate
CID 130285590
4-[7-amino-6-bromo-3-[6-(3-fluorophenyl)-3-pyridinyl]-4H-pyrazolo[1,5-a]pyrimidin-5-ylidene]cyclohexane-1-carboxylic acid
CID 144072983
[1-[4-[4-(1-Carbamoylcyclopropyl)phenyl]phenyl]-4-fluoropyrazol-5-yl]carbamic acid
CID 156267146

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid (CID 174543576) is 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid is O=C(O)C1CCC(c2ccc(NC(=O)n3ccc(Nc4ccccc4F)n3)cc2)CC1.
What is the InChIKey of 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid?
The InChIKey is WOWCSXCGHNVSAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23FN4O3/c24-19-3-1-2-4-20(19)26-21-13-14-28(27-21)23(31)25-18-11-9-16(10-12-18)15-5-7-17(8-6-15)22(29)30/h1-4,9-15,17H,5-8H2,(H,25,31)(H,26,27)(H,29,30).
What are the key properties of 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid?
4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid has a molecular weight of 422.46 g/mol, XLogP of 5.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[3-(2-fluoroanilino)pyrazole-1-carbonyl]amino]phenyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 174543576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).