tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid

C16H23F2N3O3 — CID 146599374

IUPACtert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cn(C2CCC(C=O)CC2)nc1C(F)F
InChIInChI=1S/C16H23F2N3O3/c1-16(2,3)21(15(23)24)12-8-20(19-13(12)14(17)18)11-6-4-10(9-22)5-7-11/h8-11,14H,4-7H2,1-3H3,(H,23,24)
InChIKeyICOGPKHASHWJSF-UHFFFAOYSA-N
MW343.37 g/mol
LogP4.03
Rot. Bonds4

About tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid

tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid (PubChem CID 146599374) has the molecular formula C16H23F2N3O3 and a molecular weight of 343.37 g/mol. Its IUPAC name is tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid
PubChem CID146599374
Molecular FormulaC16H23F2N3O3
Molecular Weight343.37 g/mol
Exact Mass343.17
IUPAC Nametert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)c1cn(C2CCC(C=O)CC2)nc1C(F)F
InChIInChI=1S/C16H23F2N3O3/c1-16(2,3)21(15(23)24)12-8-20(19-13(12)14(17)18)11-6-4-10(9-22)5-7-11/h8-11,14H,4-7H2,1-3H3,(H,23,24)
InChIKeyICOGPKHASHWJSF-UHFFFAOYSA-N
XLogP4.03
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.37
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamate
CID 146598357
tert-butyl N-[1-(4-formylcyclohexyl)-3-(trifluoromethyl)pyrazol-4-yl]carbamate
CID 146598626
[1-[4-(7-Aminoheptyl)cyclohexyl]-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid
CID 146598869
4-[3-(Difluoromethyl)-4-nitropyrazol-1-yl]cyclohexane-1-carbaldehyde
CID 146599013
4-[4-Nitro-3-(trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
CID 156823526
1-[4-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]ethanone
CID 160629086
4-[4-Amino-3-(difluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
CID 162349123
tert-butyl N-[1-(4-acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]carbamate
CID 169120734
[1-(4-Acetylcyclohexyl)-3-(difluoromethyl)pyrazol-4-yl]-tert-butylcarbamic acid
CID 169757327
1-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]-6-(trifluoromethyl)-2H-pyridine-2-carboxylic acid
CID 175363728
4-[3-(difluoromethyl)-4-(2H-pyrazolo[1,5-a]pyrimidin-1-yl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
CID 175954255
4-[3-(Trifluoromethyl)pyrazol-1-yl]cyclohexane-1-carbaldehyde
CID 176652660

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid?
The IUPAC name of tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid (CID 146599374) is tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid?
The canonical SMILES for tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid is CC(C)(C)N(C(=O)O)c1cn(C2CCC(C=O)CC2)nc1C(F)F.
What is the InChIKey of tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid?
The InChIKey is ICOGPKHASHWJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23F2N3O3/c1-16(2,3)21(15(23)24)12-8-20(19-13(12)14(17)18)11-6-4-10(9-22)5-7-11/h8-11,14H,4-7H2,1-3H3,(H,23,24).
What are the key properties of tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid?
tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid has a molecular weight of 343.37 g/mol, XLogP of 4.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-(difluoromethyl)-1-(4-formylcyclohexyl)pyrazol-4-yl]carbamic acid is sourced from PubChem (CID 146599374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).