(4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate

C23H25ClN4O3 — CID 171824706

IUPAC(4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate
SMILESCC(C)n1nccc1C(=O)N(C)Cc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN4O3/c1-16(2)28-21(12-13-25-28)22(29)27(3)14-17-6-10-20(11-7-17)26-23(30)31-15-18-4-8-19(24)9-5-18/h4-13,16H,14-15H2,1-3H3,(H,26,30)
InChIKeyVTDKCHWJVKSBFV-UHFFFAOYSA-N
MW440.93 g/mol
LogP5.14
Rot. Bonds7

About (4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate

(4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate (PubChem CID 171824706) has the molecular formula C23H25ClN4O3 and a molecular weight of 440.93 g/mol. Its IUPAC name is (4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate.

Molecular Properties

Compound Name(4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate
PubChem CID171824706
Molecular FormulaC23H25ClN4O3
Molecular Weight440.93 g/mol
Exact Mass440.16
IUPAC Name(4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate
SMILESCC(C)n1nccc1C(=O)N(C)Cc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H25ClN4O3/c1-16(2)28-21(12-13-25-28)22(29)27(3)14-17-6-10-20(11-7-17)26-23(30)31-15-18-4-8-19(24)9-5-18/h4-13,16H,14-15H2,1-3H3,(H,26,30)
InChIKeyVTDKCHWJVKSBFV-UHFFFAOYSA-N
XLogP5.14
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.93
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4-chlorophenyl)methyl N-[4-[[methyl-(2-methyl-1,3-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate
CID 171824417
(4-chlorophenyl)methyl N-[4-[[methyl-(6-methylpyridine-3-carbonyl)amino]methyl]phenyl]carbamate
CID 171824839
(4-chlorophenyl)methyl N-[4-[[methyl-[2-(methylamino)-2-oxoethyl]amino]methyl]phenyl]carbamate
CID 171824737
benzyl N-(2-propan-2-ylpyrazol-3-yl)carbamate
CID 130581119
(4-chlorophenyl)methyl N-[4-[[[2-(oxan-4-yl)pyrazole-3-carbonyl]amino]methyl]phenyl]carbamate
CID 171824487
(4-chlorophenyl)methyl N-[4-(2-oxoethyl)phenyl]carbamate
CID 171824056
(4-chlorophenyl)methyl N-[4-(pyridin-2-ylmethyl)phenyl]carbamate
CID 171824793
(1-methylpyridin-1-ium-4-yl)methyl N-(4-chlorophenyl)carbamate iodide
CID 163342725
(4-chlorophenyl)methyl N-[4-(pyridin-3-ylmethyl)phenyl]carbamate
CID 171824215
(4-chlorophenyl)methyl N-[4-(5-methoxy-2-oxo-1,3,4-oxadiazol-3-yl)phenyl]carbamate
CID 22620315
(4-chlorophenyl)methyl N-[4-[(carbonocyanidoylamino)methyl]phenyl]carbamate
CID 171824303
(4-chlorophenyl)methyl N-[4-[[(3,4-dimethyl-1,2-oxazole-5-carbonyl)amino]methyl]phenyl]carbamate
CID 171824672

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate?
The IUPAC name of (4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate (CID 171824706) is (4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate.
What is the SMILES notation for (4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate?
The canonical SMILES for (4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate is CC(C)n1nccc1C(=O)N(C)Cc1ccc(NC(=O)OCc2ccc(Cl)cc2)cc1.
What is the InChIKey of (4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate?
The InChIKey is VTDKCHWJVKSBFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25ClN4O3/c1-16(2)28-21(12-13-25-28)22(29)27(3)14-17-6-10-20(11-7-17)26-23(30)31-15-18-4-8-19(24)9-5-18/h4-13,16H,14-15H2,1-3H3,(H,26,30).
What are the key properties of (4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate?
(4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate has a molecular weight of 440.93 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methyl N-[4-[[methyl-(2-propan-2-ylpyrazole-3-carbonyl)amino]methyl]phenyl]carbamate is sourced from PubChem (CID 171824706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).