1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid

C25H21F2N3O5 — CID 123455299

IUPAC1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(C#Cc2cc(F)c(OC3(C(=O)O)CC3)c(F)c2)cnn1C)c1ccccc1
InChIInChI=1S/C25H21F2N3O5/c1-15(17-6-4-3-5-7-17)34-24(33)29-22-18(14-28-30(22)2)9-8-16-12-19(26)21(20(27)13-16)35-25(10-11-25)23(31)32/h3-7,12-15H,10-11H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyNNQUNENACQBFGS-UHFFFAOYSA-N
MW481.46 g/mol
LogP4.40
Rot. Bonds6

About 1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid

1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid (PubChem CID 123455299) has the molecular formula C25H21F2N3O5 and a molecular weight of 481.46 g/mol. Its IUPAC name is 1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid
PubChem CID123455299
Molecular FormulaC25H21F2N3O5
Molecular Weight481.46 g/mol
Exact Mass481.14
IUPAC Name1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid
SMILESCC(OC(=O)Nc1c(C#Cc2cc(F)c(OC3(C(=O)O)CC3)c(F)c2)cnn1C)c1ccccc1
InChIInChI=1S/C25H21F2N3O5/c1-15(17-6-4-3-5-7-17)34-24(33)29-22-18(14-28-30(22)2)9-8-16-12-19(26)21(20(27)13-16)35-25(10-11-25)23(31)32/h3-7,12-15H,10-11H2,1-2H3,(H,29,33)(H,31,32)
InChIKeyNNQUNENACQBFGS-UHFFFAOYSA-N
XLogP4.40
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.46
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

1-phenylethyl N-(4-bromo-1-methylpyrazol-5-yl)carbamate
CID 70819175
methyl 1-[4-[2,5-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 71264564
1-phenylethyl N-[1-methyl-4-[2-[5-[1-(methylsulfonylcarbamoyl)cyclopropyl]thieno[3,2-b]thiophen-2-yl]ethynyl]pyrazol-5-yl]carbamate
CID 123942093
1-[2,6-difluoro-4-[5-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 90298262
2-[2,6-difluoro-4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenoxy]benzoic acid
CID 90298492
(2-methoxyphenyl) 1-[2-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]thieno[3,2-b]thiophen-5-yl]cyclopropane-1-carboxylate
CID 123253413
1-[2,6-difluoro-4-[5-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]thieno[3,2-b]thiophen-2-yl]phenoxy]cyclopropane-1-carboxylic acid
CID 123498024
1-[2-chloro-5-fluoro-4-[5-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]thieno[3,2-b]thiophen-2-yl]phenyl]cyclopropane-1-carboxylic acid
CID 123701107
[(1S)-2,2,2-trifluoro-1-phenylethyl] N-(4-ethynyl-1-methylpyrazol-5-yl)carbamate
CID 140648506
[(1R)-1-phenylethyl] N-[4-(4-aminophenyl)-1-methylpyrazol-5-yl]carbamate
CID 90298894
(2R)-2-[3-[4-[1-methyl-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-4-yl]phenyl]prop-2-ynoylamino]propanoic acid
CID 90298856
3-[4-[4-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]phenyl]phenyl]oxetane-3-carboxylic acid
CID 70819452

Frequently Asked Questions

What is the IUPAC name of 1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid (CID 123455299) is 1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid is CC(OC(=O)Nc1c(C#Cc2cc(F)c(OC3(C(=O)O)CC3)c(F)c2)cnn1C)c1ccccc1.
What is the InChIKey of 1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid?
The InChIKey is NNQUNENACQBFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N3O5/c1-15(17-6-4-3-5-7-17)34-24(33)29-22-18(14-28-30(22)2)9-8-16-12-19(26)21(20(27)13-16)35-25(10-11-25)23(31)32/h3-7,12-15H,10-11H2,1-2H3,(H,29,33)(H,31,32).
What are the key properties of 1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid?
1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid has a molecular weight of 481.46 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2,6-difluoro-4-[2-[1-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-4-yl]ethynyl]phenoxy]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 123455299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).