[1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate

C21H15F2N5O3 — CID 172864032

IUPAC[1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate
SMILESN#CNC(=O)C1(c2ccc(-c3ccc(-n4ncc(F)c4OC(N)=O)cc3)c(F)c2)CC1
InChIInChI=1S/C21H15F2N5O3/c22-16-9-13(21(7-8-21)19(29)26-11-24)3-6-15(16)12-1-4-14(5-2-12)28-18(31-20(25)30)17(23)10-27-28/h1-6,9-10H,7-8H2,(H2,25,30)(H,26,29)
InChIKeyZSXJPEDPQWIBLS-UHFFFAOYSA-N
MW423.38 g/mol
LogP2.90
Rot. Bonds5

About [1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate

[1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate (PubChem CID 172864032) has the molecular formula C21H15F2N5O3 and a molecular weight of 423.38 g/mol. Its IUPAC name is [1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate.

Molecular Properties

Compound Name[1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate
PubChem CID172864032
Molecular FormulaC21H15F2N5O3
Molecular Weight423.38 g/mol
Exact Mass423.11
IUPAC Name[1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate
SMILESN#CNC(=O)C1(c2ccc(-c3ccc(-n4ncc(F)c4OC(N)=O)cc3)c(F)c2)CC1
InChIInChI=1S/C21H15F2N5O3/c22-16-9-13(21(7-8-21)19(29)26-11-24)3-6-15(16)12-1-4-14(5-2-12)28-18(31-20(25)30)17(23)10-27-28/h1-6,9-10H,7-8H2,(H2,25,30)(H,26,29)
InChIKeyZSXJPEDPQWIBLS-UHFFFAOYSA-N
XLogP2.90
TPSA123.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.38
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

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Related Compounds

[1-[4-[4-(1-carbamoylcyclopropyl)phenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate
CID 175104777
[4-fluoro-1-[4-[4-[1-(methylsulfonylcarbamoyl)cyclopropyl]phenyl]phenyl]pyrazol-5-yl] carbamate
CID 175108205
1-[3-fluoro-4-[4-[4-fluoro-5-[[(1R)-1-phenylethoxy]carbonylamino]pyrazol-1-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 150164925
1-[4-[4-[5-[2-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 175106870
1-[4-[4-[5-[1-(2-chlorophenyl)ethoxycarbonylamino]-4-fluoropyrazol-1-yl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 90401425
1-[4-[4-[1-[4-(3,4-difluorophenyl)-3-fluorophenyl]cyclopropanecarbonyl]oxyphenyl]-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 87891610
1-[4-(4-benzoylphenyl)-3-fluorophenyl]cyclopropane-1-carbonitrile
CID 69075333
sodium 1-[4-(3,4-dichlorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylate
CID 53468997
methyl 1-[4-(4-bromo-2-fluorophenyl)phenyl]cyclopropane-1-carboxylate
CID 71266207
1-[4-[4-[(1S)-1-[[(2S)-1-[(1-cyanocyclopropyl)amino]-4-fluoro-4-methyl-1-oxopentan-2-yl]amino]-2,2,2-trifluoroethyl]phenyl]-3-fluorophenyl]cyclopropane-1-carboxamide
CID 11214953
1-[4-(4-bromo-3-fluorophenyl)-3-fluorophenyl]cyclopropane-1-carboxylic acid
CID 11501240
methyl 1-(4-cyano-3-fluorophenyl)cyclopropane-1-carboxylate
CID 58915196

Frequently Asked Questions

What is the IUPAC name of [1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate?
The IUPAC name of [1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate (CID 172864032) is [1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate.
What is the SMILES notation for [1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate?
The canonical SMILES for [1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate is N#CNC(=O)C1(c2ccc(-c3ccc(-n4ncc(F)c4OC(N)=O)cc3)c(F)c2)CC1.
What is the InChIKey of [1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate?
The InChIKey is ZSXJPEDPQWIBLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F2N5O3/c22-16-9-13(21(7-8-21)19(29)26-11-24)3-6-15(16)12-1-4-14(5-2-12)28-18(31-20(25)30)17(23)10-27-28/h1-6,9-10H,7-8H2,(H2,25,30)(H,26,29).
What are the key properties of [1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate?
[1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate has a molecular weight of 423.38 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[4-[1-(cyanocarbamoyl)cyclopropyl]-2-fluorophenyl]phenyl]-4-fluoropyrazol-5-yl] carbamate is sourced from PubChem (CID 172864032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).