methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate

C20H18ClF2N5O2 — CID 166101446

IUPACmethyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)c1
InChIInChI=1S/C20H18ClF2N5O2/c1-30-18(29)11-4-5-14(10-2-3-10)12(6-11)7-13-9-28(19(22)23)27-17(13)15-8-16(21)26-20(24)25-15/h4-6,8-10,19H,2-3,7H2,1H3,(H2,24,25,26)
InChIKeyRFHKIIBDABBUNB-UHFFFAOYSA-N
MW433.85 g/mol
LogP4.23
Rot. Bonds6

About methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate

methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate (PubChem CID 166101446) has the molecular formula C20H18ClF2N5O2 and a molecular weight of 433.85 g/mol. Its IUPAC name is methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate
PubChem CID166101446
Molecular FormulaC20H18ClF2N5O2
Molecular Weight433.85 g/mol
Exact Mass433.11
IUPAC Namemethyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate
SMILESCOC(=O)c1ccc(C2CC2)c(Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)c1
InChIInChI=1S/C20H18ClF2N5O2/c1-30-18(29)11-4-5-14(10-2-3-10)12(6-11)7-13-9-28(19(22)23)27-17(13)15-8-16(21)26-20(24)25-15/h4-6,8-10,19H,2-3,7H2,1H3,(H2,24,25,26)
InChIKeyRFHKIIBDABBUNB-UHFFFAOYSA-N
XLogP4.23
TPSA95.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.85
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate?
The IUPAC name of methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate (CID 166101446) is methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate.
What is the SMILES notation for methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate?
The canonical SMILES for methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate is COC(=O)c1ccc(C2CC2)c(Cc2cn(C(F)F)nc2-c2cc(Cl)nc(N)n2)c1.
What is the InChIKey of methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate?
The InChIKey is RFHKIIBDABBUNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5O2/c1-30-18(29)11-4-5-14(10-2-3-10)12(6-11)7-13-9-28(19(22)23)27-17(13)15-8-16(21)26-20(24)25-15/h4-6,8-10,19H,2-3,7H2,1H3,(H2,24,25,26).
What are the key properties of methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate?
methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate has a molecular weight of 433.85 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-(2-amino-6-chloropyrimidin-4-yl)-1-(difluoromethyl)pyrazol-4-yl]methyl]-4-cyclopropylbenzoate is sourced from PubChem (CID 166101446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).