[4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate

C20H29F2N3O2 — CID 169169634

IUPAC[4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate
SMILESCn1nc(C2CCC2)c(C2CCC2)c1NC(=O)OC1CCC(C(F)F)CC1
InChIInChI=1S/C20H29F2N3O2/c1-25-19(16(12-4-2-5-12)17(24-25)13-6-3-7-13)23-20(26)27-15-10-8-14(9-11-15)18(21)22/h12-15,18H,2-11H2,1H3,(H,23,26)
InChIKeyNBYDCHQUNHJOEA-UHFFFAOYSA-N
MW381.47 g/mol
LogP5.33
Rot. Bonds5

About [4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate

[4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate (PubChem CID 169169634) has the molecular formula C20H29F2N3O2 and a molecular weight of 381.47 g/mol. Its IUPAC name is [4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Name[4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate
PubChem CID169169634
Molecular FormulaC20H29F2N3O2
Molecular Weight381.47 g/mol
Exact Mass381.22
IUPAC Name[4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate
SMILESCn1nc(C2CCC2)c(C2CCC2)c1NC(=O)OC1CCC(C(F)F)CC1
InChIInChI=1S/C20H29F2N3O2/c1-25-19(16(12-4-2-5-12)17(24-25)13-6-3-7-13)23-20(26)27-15-10-8-14(9-11-15)18(21)22/h12-15,18H,2-11H2,1H3,(H,23,26)
InChIKeyNBYDCHQUNHJOEA-UHFFFAOYSA-N
XLogP5.33
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.47
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate?
The IUPAC name of [4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate (CID 169169634) is [4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for [4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate?
The canonical SMILES for [4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate is Cn1nc(C2CCC2)c(C2CCC2)c1NC(=O)OC1CCC(C(F)F)CC1.
What is the InChIKey of [4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate?
The InChIKey is NBYDCHQUNHJOEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29F2N3O2/c1-25-19(16(12-4-2-5-12)17(24-25)13-6-3-7-13)23-20(26)27-15-10-8-14(9-11-15)18(21)22/h12-15,18H,2-11H2,1H3,(H,23,26).
What are the key properties of [4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate?
[4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate has a molecular weight of 381.47 g/mol, XLogP of 5.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethyl)cyclohexyl] N-[4,5-di(cyclobutyl)-2-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 169169634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).