methyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate

C19H16ClF3N4O2 — CID 174626836

IUPACmethyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1Nc1cc(C(F)(F)F)nn1-c1ccccc1CN
InChIInChI=1S/C19H16ClF3N4O2/c1-29-18(28)13-8-12(20)6-7-14(13)25-17-9-16(19(21,22)23)26-27(17)15-5-3-2-4-11(15)10-24/h2-9,25H,10,24H2,1H3
InChIKeyDSODCOVHTIGVJT-UHFFFAOYSA-N
MW424.81 g/mol
LogP4.53
Rot. Bonds5

About methyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate

methyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate (PubChem CID 174626836) has the molecular formula C19H16ClF3N4O2 and a molecular weight of 424.81 g/mol. Its IUPAC name is methyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate.

Molecular Properties

Compound Namemethyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate
PubChem CID174626836
Molecular FormulaC19H16ClF3N4O2
Molecular Weight424.81 g/mol
Exact Mass424.09
IUPAC Namemethyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate
SMILESCOC(=O)c1cc(Cl)ccc1Nc1cc(C(F)(F)F)nn1-c1ccccc1CN
InChIInChI=1S/C19H16ClF3N4O2/c1-29-18(28)13-8-12(20)6-7-14(13)25-17-9-16(19(21,22)23)26-27(17)15-5-3-2-4-11(15)10-24/h2-9,25H,10,24H2,1H3
InChIKeyDSODCOVHTIGVJT-UHFFFAOYSA-N
XLogP4.53
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.81
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate?
The IUPAC name of methyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate (CID 174626836) is methyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate.
What is the SMILES notation for methyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate?
The canonical SMILES for methyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate is COC(=O)c1cc(Cl)ccc1Nc1cc(C(F)(F)F)nn1-c1ccccc1CN.
What is the InChIKey of methyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate?
The InChIKey is DSODCOVHTIGVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClF3N4O2/c1-29-18(28)13-8-12(20)6-7-14(13)25-17-9-16(19(21,22)23)26-27(17)15-5-3-2-4-11(15)10-24/h2-9,25H,10,24H2,1H3.
What are the key properties of methyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate?
methyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate has a molecular weight of 424.81 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[1-[2-(aminomethyl)phenyl]-3-(trifluoromethyl)pyrazol-5-yl]amino]-5-chlorobenzoate is sourced from PubChem (CID 174626836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).