benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate

C25H25FN4O3 — CID 169102689

IUPACbenzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate
SMILESCOc1cc(-c2ccc(C#N)c(F)c2)nn1C1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H25FN4O3/c1-32-24-14-23(18-7-8-19(15-27)22(26)13-18)29-30(24)21-11-9-20(10-12-21)28-25(31)33-16-17-5-3-2-4-6-17/h2-8,13-14,20-21H,9-12,16H2,1H3,(H,28,31)
InChIKeyLYOXQMSCKAUOSF-UHFFFAOYSA-N
MW448.50 g/mol
LogP4.98
Rot. Bonds6

About benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate

benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate (PubChem CID 169102689) has the molecular formula C25H25FN4O3 and a molecular weight of 448.50 g/mol. Its IUPAC name is benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate
PubChem CID169102689
Molecular FormulaC25H25FN4O3
Molecular Weight448.50 g/mol
Exact Mass448.19
IUPAC Namebenzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate
SMILESCOc1cc(-c2ccc(C#N)c(F)c2)nn1C1CCC(NC(=O)OCc2ccccc2)CC1
InChIInChI=1S/C25H25FN4O3/c1-32-24-14-23(18-7-8-19(15-27)22(26)13-18)29-30(24)21-11-9-20(10-12-21)28-25(31)33-16-17-5-3-2-4-6-17/h2-8,13-14,20-21H,9-12,16H2,1H3,(H,28,31)
InChIKeyLYOXQMSCKAUOSF-UHFFFAOYSA-N
XLogP4.98
TPSA89.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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benzyl N-[4-[(5-cyano-3-iodo-6-methoxy-2-pyridinyl)amino]cyclohexyl]carbamate
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tert-butyl N-[1-[6-(4-cyano-3-fluorophenyl)-4-(difluoromethoxy)-5-(4-methoxy-3-phenylmethoxyphenyl)-2-pyridinyl]piperidin-4-yl]carbamate
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benzyl N-[4-[[4-(phenylmethoxycarbonylamino)cyclohexyl]methyl]cyclohexyl]carbamate
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benzyl N-[4-(2-oxa-6-azaspiro[3.3]heptan-6-yl)cyclohexyl]carbamate
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tert-butyl 2-[3-(4-cyano-3-fluorophenyl)-5-ethoxypyrazol-1-yl]azetidine-1-carboxylate
CID 175479177
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Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate?
The IUPAC name of benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate (CID 169102689) is benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate.
What is the SMILES notation for benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate?
The canonical SMILES for benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate is COc1cc(-c2ccc(C#N)c(F)c2)nn1C1CCC(NC(=O)OCc2ccccc2)CC1.
What is the InChIKey of benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate?
The InChIKey is LYOXQMSCKAUOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN4O3/c1-32-24-14-23(18-7-8-19(15-27)22(26)13-18)29-30(24)21-11-9-20(10-12-21)28-25(31)33-16-17-5-3-2-4-6-17/h2-8,13-14,20-21H,9-12,16H2,1H3,(H,28,31).
What are the key properties of benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate?
benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate has a molecular weight of 448.50 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[3-(4-cyano-3-fluorophenyl)-5-methoxypyrazol-1-yl]cyclohexyl]carbamate is sourced from PubChem (CID 169102689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).