[2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate

C27H23FN4O4 — CID 175141866

IUPAC[2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate
SMILESCC(OC(=O)Nc1ccnn1-c1ccc(-c2ccc(OC(=O)C3CC3)c(F)c2)nc1)c1ccccc1
InChIInChI=1S/C27H23FN4O4/c1-17(18-5-3-2-4-6-18)35-27(34)31-25-13-14-30-32(25)21-10-11-23(29-16-21)20-9-12-24(22(28)15-20)36-26(33)19-7-8-19/h2-6,9-17,19H,7-8H2,1H3,(H,31,34)
InChIKeyPCIJRUCSBNVVFV-UHFFFAOYSA-N
MW486.50 g/mol
LogP5.70
Rot. Bonds7

About [2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate

[2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate (PubChem CID 175141866) has the molecular formula C27H23FN4O4 and a molecular weight of 486.50 g/mol. Its IUPAC name is [2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate.

Molecular Properties

Compound Name[2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate
PubChem CID175141866
Molecular FormulaC27H23FN4O4
Molecular Weight486.50 g/mol
Exact Mass486.17
IUPAC Name[2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate
SMILESCC(OC(=O)Nc1ccnn1-c1ccc(-c2ccc(OC(=O)C3CC3)c(F)c2)nc1)c1ccccc1
InChIInChI=1S/C27H23FN4O4/c1-17(18-5-3-2-4-6-18)35-27(34)31-25-13-14-30-32(25)21-10-11-23(29-16-21)20-9-12-24(22(28)15-20)36-26(33)19-7-8-19/h2-6,9-17,19H,7-8H2,1H3,(H,31,34)
InChIKeyPCIJRUCSBNVVFV-UHFFFAOYSA-N
XLogP5.70
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.50
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[1-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidin-2-yl]cyclopropyl]acetic acid
CID 172865947
1-phenylethyl N-[1-[6-(4-cyclopropylphenyl)-3-pyridinyl]-4-methylpyrazol-5-yl]carbamate
CID 141415889
1-[4-[5-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-fluoropyrazol-1-yl]-2-pyridinyl]-2-fluorophenyl]cyclopropane-1-carboxylic acid
CID 172775591
1-(2-chlorophenyl)ethyl N-[1-[6-(4-cyclopropylphenyl)-3-pyridinyl]-4-fluoropyrazol-5-yl]carbamate
CID 151308644
[1-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] cyclopropanecarboxylate
CID 175138586
[(1R)-1-phenylethyl] N-[3-(4-bromophenyl)imidazol-4-yl]carbamate
CID 71267077
1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 150164925
1-[5-[4-cyano-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]piperidine-4-carboxylic acid
CID 90427011
[(1R)-1-(2-chlorophenyl)ethyl] N-[2-[4-[4-(1-ethylcyclopropyl)phenyl]phenyl]pyrazol-3-yl]carbamate
CID 89447319
[1-[4-[4-fluoro-5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]phenyl]piperidin-4-yl] acetate
CID 175358538
3-[2,6-difluoro-4-[4-[4-methyl-5-(1-phenylethoxycarbonylamino)triazol-1-yl]phenyl]phenoxy]pyridine-2-carboxylic acid
CID 123212181
[1-[4-[4-[5-[[(1R)-1-phenylethoxy]carbonylamino]triazol-1-yl]phenyl]phenyl]cyclopropyl] formate
CID 89448806

Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate?
The IUPAC name of [2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate (CID 175141866) is [2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate.
What is the SMILES notation for [2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate?
The canonical SMILES for [2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate is CC(OC(=O)Nc1ccnn1-c1ccc(-c2ccc(OC(=O)C3CC3)c(F)c2)nc1)c1ccccc1.
What is the InChIKey of [2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate?
The InChIKey is PCIJRUCSBNVVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN4O4/c1-17(18-5-3-2-4-6-18)35-27(34)31-25-13-14-30-32(25)21-10-11-23(29-16-21)20-9-12-24(22(28)15-20)36-26(33)19-7-8-19/h2-6,9-17,19H,7-8H2,1H3,(H,31,34).
What are the key properties of [2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate?
[2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate has a molecular weight of 486.50 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-[5-[5-(1-phenylethoxycarbonylamino)pyrazol-1-yl]-2-pyridinyl]phenyl] cyclopropanecarboxylate is sourced from PubChem (CID 175141866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).