methyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate

C14H14ClF2N3O2 — CID 126808754

IUPACmethyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(CNc2cnn(CC(F)F)c2)c1
InChIInChI=1S/C14H14ClF2N3O2/c1-22-14(21)9-2-3-12(15)10(4-9)5-18-11-6-19-20(7-11)8-13(16)17/h2-4,6-7,13,18H,5,8H2,1H3
InChIKeyGUXBYRBDDDHUMO-UHFFFAOYSA-N
MW329.73 g/mol
LogP3.20
Rot. Bonds6

About methyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate

methyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate (PubChem CID 126808754) has the molecular formula C14H14ClF2N3O2 and a molecular weight of 329.73 g/mol. Its IUPAC name is methyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate
PubChem CID126808754
Molecular FormulaC14H14ClF2N3O2
Molecular Weight329.73 g/mol
Exact Mass329.07
IUPAC Namemethyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(Cl)c(CNc2cnn(CC(F)F)c2)c1
InChIInChI=1S/C14H14ClF2N3O2/c1-22-14(21)9-2-3-12(15)10(4-9)5-18-11-6-19-20(7-11)8-13(16)17/h2-4,6-7,13,18H,5,8H2,1H3
InChIKeyGUXBYRBDDDHUMO-UHFFFAOYSA-N
XLogP3.20
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.73
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate
CID 154881995
1-(2,2-difluoroethyl)-N-[(2-methoxyphenyl)methyl]pyrazol-4-amine
CID 25247606
ethyl 2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]acetate
CID 177241817
1-(2,2-difluoroethyl)-N-[(3-methyl-1-propan-2-ylpyrazol-4-yl)methyl]pyrazol-4-amine
CID 122167550
1-(2,2-difluoroethyl)-N-[(3-fluorophenyl)methyl]pyrazol-4-amine;hydrochloride
CID 126966884
1-(2,2-difluoroethyl)-N-[[4-(dimethylamino)phenyl]methyl]pyrazol-4-amine;dihydrochloride
CID 126964211
2-[4-[(2,4-dichlorophenyl)methylamino]pyrazol-1-yl]-N-methylacetamide
CID 60931328
methyl 4-chloro-3-[(2,5-difluorophenyl)methylamino]benzoate
CID 43714708
methyl 3-[[[3-chloro-5-(piperidine-1-carbonyl)-2-pyridinyl]amino]methyl]-4-fluorobenzoate
CID 133449717
N-tert-butyl-2-[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]propanamide
CID 86791911
2-[4-[(5-chloro-2-fluorophenyl)methylamino]pyrazol-1-yl]-N-(2-hydroxyethyl)acetamide
CID 110017147
methyl 2-[4-[(3-chloro-4-fluorobenzoyl)amino]pyrazol-1-yl]acetate
CID 81422798

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate?
The IUPAC name of methyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate (CID 126808754) is methyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate is COC(=O)c1ccc(Cl)c(CNc2cnn(CC(F)F)c2)c1.
What is the InChIKey of methyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate?
The InChIKey is GUXBYRBDDDHUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClF2N3O2/c1-22-14(21)9-2-3-12(15)10(4-9)5-18-11-6-19-20(7-11)8-13(16)17/h2-4,6-7,13,18H,5,8H2,1H3.
What are the key properties of methyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate?
methyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate has a molecular weight of 329.73 g/mol, XLogP of 3.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[[1-(2,2-difluoroethyl)pyrazol-4-yl]amino]methyl]benzoate is sourced from PubChem (CID 126808754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).