(4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate

C24H25ClN4O4 — CID 171824487

IUPAC(4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CNC(=O)c2ccnn2C2CCOCC2)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O4/c25-19-5-1-18(2-6-19)16-33-24(31)28-20-7-3-17(4-8-20)15-26-23(30)22-9-12-27-29(22)21-10-13-32-14-11-21/h1-9,12,21H,10-11,13-16H2,(H,26,30)(H,28,31)
InChIKeyXFCJHYYSFMIILF-UHFFFAOYSA-N
MW468.94 g/mol
LogP4.57
Rot. Bonds7

About (4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate

(4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate (PubChem CID 171824487) has the molecular formula C24H25ClN4O4 and a molecular weight of 468.94 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate
PubChem CID171824487
Molecular FormulaC24H25ClN4O4
Molecular Weight468.94 g/mol
Exact Mass468.16
IUPAC Name(4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate
SMILESO=C(Nc1ccc(CNC(=O)c2ccnn2C2CCOCC2)cc1)OCc1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN4O4/c25-19-5-1-18(2-6-19)16-33-24(31)28-20-7-3-17(4-8-20)15-26-23(30)22-9-12-27-29(22)21-10-13-32-14-11-21/h1-9,12,21H,10-11,13-16H2,(H,26,30)(H,28,31)
InChIKeyXFCJHYYSFMIILF-UHFFFAOYSA-N
XLogP4.57
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.94
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate (CID 171824487) is (4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate is O=C(Nc1ccc(CNC(=O)c2ccnn2C2CCOCC2)cc1)OCc1ccc(Cl)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate?
The InChIKey is XFCJHYYSFMIILF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClN4O4/c25-19-5-1-18(2-6-19)16-33-24(31)28-20-7-3-17(4-8-20)15-26-23(30)22-9-12-27-29(22)21-10-13-32-14-11-21/h1-9,12,21H,10-11,13-16H2,(H,26,30)(H,28,31).
What are the key properties of (4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate has a molecular weight of 468.94 g/mol, XLogP of 4.57, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate is sourced from PubChem (CID 171824487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).