(4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate

C20H18ClFN4O3 — CID 171824306

IUPAC(4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate
SMILESCN(Cc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1)C(=O)c1[nH]ncc1F
InChIInChI=1S/C20H18ClFN4O3/c1-26(19(27)18-17(22)10-23-25-18)11-13-4-8-16(9-5-13)24-20(28)29-12-14-2-6-15(21)7-3-14/h2-10H,11-12H2,1H3,(H,23,25)(H,24,28)
InChIKeyDTJULSDIDZTTRL-UHFFFAOYSA-N
MW416.84 g/mol
LogP4.22
Rot. Bonds6

About (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate

(4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate (PubChem CID 171824306) has the molecular formula C20H18ClFN4O3 and a molecular weight of 416.84 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate
PubChem CID171824306
Molecular FormulaC20H18ClFN4O3
Molecular Weight416.84 g/mol
Exact Mass416.11
IUPAC Name(4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate
SMILESCN(Cc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1)C(=O)c1[nH]ncc1F
InChIInChI=1S/C20H18ClFN4O3/c1-26(19(27)18-17(22)10-23-25-18)11-13-4-8-16(9-5-13)24-20(28)29-12-14-2-6-15(21)7-3-14/h2-10H,11-12H2,1H3,(H,23,25)(H,24,28)
InChIKeyDTJULSDIDZTTRL-UHFFFAOYSA-N
XLogP4.22
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.84
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate (CID 171824306) is (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate is CN(Cc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1)C(=O)c1[nH]ncc1F.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate?
The InChIKey is DTJULSDIDZTTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClFN4O3/c1-26(19(27)18-17(22)10-23-25-18)11-13-4-8-16(9-5-13)24-20(28)29-12-14-2-6-15(21)7-3-14/h2-10H,11-12H2,1H3,(H,23,25)(H,24,28).
What are the key properties of (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate has a molecular weight of 416.84 g/mol, XLogP of 4.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[[(4-fluoro-1H-pyrazole-5-carbonyl)-methylamino]methyl]phenyl]carbamate is sourced from PubChem (CID 171824306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).