tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate

C19H27F2N3O3 — CID 146598797

IUPACtert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate
SMILESC#CCOCC1CCC(n2cc(NC(=O)OC(C)(C)C)c(C(F)F)n2)CC1
InChIInChI=1S/C19H27F2N3O3/c1-5-10-26-12-13-6-8-14(9-7-13)24-11-15(16(23-24)17(20)21)22-18(25)27-19(2,3)4/h1,11,13-14,17H,6-10,12H2,2-4H3,(H,22,25)
InChIKeyOKHKDFDYSLSESB-UHFFFAOYSA-N
MW383.44 g/mol
LogP4.55
Rot. Bonds6

About tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate

tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate (PubChem CID 146598797) has the molecular formula C19H27F2N3O3 and a molecular weight of 383.44 g/mol. Its IUPAC name is tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate
PubChem CID146598797
Molecular FormulaC19H27F2N3O3
Molecular Weight383.44 g/mol
Exact Mass383.20
IUPAC Nametert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate
SMILESC#CCOCC1CCC(n2cc(NC(=O)OC(C)(C)C)c(C(F)F)n2)CC1
InChIInChI=1S/C19H27F2N3O3/c1-5-10-26-12-13-6-8-14(9-7-13)24-11-15(16(23-24)17(20)21)22-18(25)27-19(2,3)4/h1,11,13-14,17H,6-10,12H2,2-4H3,(H,22,25)
InChIKeyOKHKDFDYSLSESB-UHFFFAOYSA-N
XLogP4.55
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate?
The IUPAC name of tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate (CID 146598797) is tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate is C#CCOCC1CCC(n2cc(NC(=O)OC(C)(C)C)c(C(F)F)n2)CC1.
What is the InChIKey of tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate?
The InChIKey is OKHKDFDYSLSESB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27F2N3O3/c1-5-10-26-12-13-6-8-14(9-7-13)24-11-15(16(23-24)17(20)21)22-18(25)27-19(2,3)4/h1,11,13-14,17H,6-10,12H2,2-4H3,(H,22,25).
What are the key properties of tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate?
tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate has a molecular weight of 383.44 g/mol, XLogP of 4.55, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(difluoromethyl)-1-[4-(prop-2-ynoxymethyl)cyclohexyl]pyrazol-4-yl]carbamate is sourced from PubChem (CID 146598797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).