3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

C19H18F3N5O3 — CID 70871498

IUPAC3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCCC(F)(F)F)c3)n2)cn1
InChIInChI=1S/C19H18F3N5O3/c1-26-12-15(11-23-26)27-7-5-17(28)16(25-27)10-13-3-2-4-14(9-13)24-18(29)30-8-6-19(20,21)22/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,24,29)
InChIKeyRLOJECCTUOQGPA-UHFFFAOYSA-N
MW421.38 g/mol
LogP3.06
Rot. Bonds6

About 3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate

3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (PubChem CID 70871498) has the molecular formula C19H18F3N5O3 and a molecular weight of 421.38 g/mol. Its IUPAC name is 3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.

Molecular Properties

Compound Name3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
PubChem CID70871498
Molecular FormulaC19H18F3N5O3
Molecular Weight421.38 g/mol
Exact Mass421.14
IUPAC Name3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate
SMILESCn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCCC(F)(F)F)c3)n2)cn1
InChIInChI=1S/C19H18F3N5O3/c1-26-12-15(11-23-26)27-7-5-17(28)16(25-27)10-13-3-2-4-14(9-13)24-18(29)30-8-6-19(20,21)22/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,24,29)
InChIKeyRLOJECCTUOQGPA-UHFFFAOYSA-N
XLogP3.06
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The IUPAC name of 3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate (CID 70871498) is 3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate.
What is the SMILES notation for 3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The canonical SMILES for 3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is Cn1cc(-n2ccc(=O)c(Cc3cccc(NC(=O)OCCC(F)(F)F)c3)n2)cn1.
What is the InChIKey of 3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
The InChIKey is RLOJECCTUOQGPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O3/c1-26-12-15(11-23-26)27-7-5-17(28)16(25-27)10-13-3-2-4-14(9-13)24-18(29)30-8-6-19(20,21)22/h2-5,7,9,11-12H,6,8,10H2,1H3,(H,24,29).
What are the key properties of 3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate?
3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate has a molecular weight of 421.38 g/mol, XLogP of 3.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3,3-trifluoropropyl N-[3-[[1-(1-methylpyrazol-4-yl)-4-oxopyridazin-3-yl]methyl]phenyl]carbamate is sourced from PubChem (CID 70871498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).