[4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate

C27H27FN6O3 — CID 175478886

IUPAC[4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate
SMILESCCOc1c(-c2ccc3c(cnn3C)c2)c(-c2ccc(C#N)c(F)c2)nn1C1CCC(OC(N)=O)CC1
InChIInChI=1S/C27H27FN6O3/c1-3-36-26-24(16-6-11-23-19(12-16)15-31-33(23)2)25(17-4-5-18(14-29)22(28)13-17)32-34(26)20-7-9-21(10-8-20)37-27(30)35/h4-6,11-13,15,20-21H,3,7-10H2,1-2H3,(H2,30,35)
InChIKeyWKJYQAZRICXWOF-UHFFFAOYSA-N
MW502.55 g/mol
LogP5.09
Rot. Bonds6

About [4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate

[4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate (PubChem CID 175478886) has the molecular formula C27H27FN6O3 and a molecular weight of 502.55 g/mol. Its IUPAC name is [4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate.

Molecular Properties

Compound Name[4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate
PubChem CID175478886
Molecular FormulaC27H27FN6O3
Molecular Weight502.55 g/mol
Exact Mass502.21
IUPAC Name[4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate
SMILESCCOc1c(-c2ccc3c(cnn3C)c2)c(-c2ccc(C#N)c(F)c2)nn1C1CCC(OC(N)=O)CC1
InChIInChI=1S/C27H27FN6O3/c1-3-36-26-24(16-6-11-23-19(12-16)15-31-33(23)2)25(17-4-5-18(14-29)22(28)13-17)32-34(26)20-7-9-21(10-8-20)37-27(30)35/h4-6,11-13,15,20-21H,3,7-10H2,1-2H3,(H2,30,35)
InChIKeyWKJYQAZRICXWOF-UHFFFAOYSA-N
XLogP5.09
TPSA120.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.55
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate?
The IUPAC name of [4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate (CID 175478886) is [4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate.
What is the SMILES notation for [4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate?
The canonical SMILES for [4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate is CCOc1c(-c2ccc3c(cnn3C)c2)c(-c2ccc(C#N)c(F)c2)nn1C1CCC(OC(N)=O)CC1.
What is the InChIKey of [4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate?
The InChIKey is WKJYQAZRICXWOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27FN6O3/c1-3-36-26-24(16-6-11-23-19(12-16)15-31-33(23)2)25(17-4-5-18(14-29)22(28)13-17)32-34(26)20-7-9-21(10-8-20)37-27(30)35/h4-6,11-13,15,20-21H,3,7-10H2,1-2H3,(H2,30,35).
What are the key properties of [4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate?
[4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate has a molecular weight of 502.55 g/mol, XLogP of 5.09, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(4-cyano-3-fluorophenyl)-5-ethoxy-4-(1-methylindazol-5-yl)pyrazol-1-yl]cyclohexyl] carbamate is sourced from PubChem (CID 175478886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).