(4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate

C21H19ClF2N4O3 — CID 171824343

IUPAC(4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate
SMILESCn1nc(C(F)F)cc1C(=O)NCc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClF2N4O3/c1-28-18(10-17(27-28)19(23)24)20(29)25-11-13-4-8-16(9-5-13)26-21(30)31-12-14-2-6-15(22)7-3-14/h2-10,19H,11-12H2,1H3,(H,25,29)(H,26,30)
InChIKeyLHZZHLGCADQJCX-UHFFFAOYSA-N
MW448.86 g/mol
LogP4.69
Rot. Bonds7

About (4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate

(4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate (PubChem CID 171824343) has the molecular formula C21H19ClF2N4O3 and a molecular weight of 448.86 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate
PubChem CID171824343
Molecular FormulaC21H19ClF2N4O3
Molecular Weight448.86 g/mol
Exact Mass448.11
IUPAC Name(4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate
SMILESCn1nc(C(F)F)cc1C(=O)NCc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C21H19ClF2N4O3/c1-28-18(10-17(27-28)19(23)24)20(29)25-11-13-4-8-16(9-5-13)26-21(30)31-12-14-2-6-15(22)7-3-14/h2-10,19H,11-12H2,1H3,(H,25,29)(H,26,30)
InChIKeyLHZZHLGCADQJCX-UHFFFAOYSA-N
XLogP4.69
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate (CID 171824343) is (4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate is Cn1nc(C(F)F)cc1C(=O)NCc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate?
The InChIKey is LHZZHLGCADQJCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O3/c1-28-18(10-17(27-28)19(23)24)20(29)25-11-13-4-8-16(9-5-13)26-21(30)31-12-14-2-6-15(22)7-3-14/h2-10,19H,11-12H2,1H3,(H,25,29)(H,26,30).
What are the key properties of (4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate has a molecular weight of 448.86 g/mol, XLogP of 4.69, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[[[3-(difluoromethyl)-1-methylpyrazole-5-carbonyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 171824343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).