pyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate

C25H23ClN4O3 — CID 11963340

IUPACpyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OCc2ccccn2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C25H23ClN4O3/c1-18-13-24(28-25(31)33-17-22-9-5-6-12-27-22)29-30(18)15-20-14-21(26)10-11-23(20)32-16-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,28,29,31)
InChIKeyVXHFUPQHLAAREW-UHFFFAOYSA-N
MW462.94 g/mol
LogP5.62
Rot. Bonds8

About pyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate

pyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate (PubChem CID 11963340) has the molecular formula C25H23ClN4O3 and a molecular weight of 462.94 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
PubChem CID11963340
Molecular FormulaC25H23ClN4O3
Molecular Weight462.94 g/mol
Exact Mass462.15
IUPAC Namepyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OCc2ccccn2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C25H23ClN4O3/c1-18-13-24(28-25(31)33-17-22-9-5-6-12-27-22)29-30(18)15-20-14-21(26)10-11-23(20)32-16-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,28,29,31)
InChIKeyVXHFUPQHLAAREW-UHFFFAOYSA-N
XLogP5.62
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.94
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

propan-2-yl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962967
ethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962968
2-methylpropyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962969
benzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
CID 11962970
tert-Butyl (1-(2-(benzyloxy)-5-chlorobenzyl)-5-methyl-1H-pyrazol-3-yl)carbamate
CID 11963255
tert-butyl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
CID 11963296
propan-2-yl N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
CID 11963297
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[1-[[5-chloro-2-(2-methylpropoxy)phenyl]methyl]-5-methylpyrazol-3-yl]carbamate
CID 11963338
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-pyridin-4-ylacetamide
CID 44448300
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]-2-pyridin-3-ylacetamide
CID 44448301
N-[1-({5-chloro-2-[(phenyl methyl)oxy]phenyl}methyl)-5-methyl-1H-pyrazol-3-yl]-2-(2-pyridinyl)acetamide
CID 44448325
N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]oxane-4-carboxamide
CID 44448346

Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of pyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate (CID 11963340) is pyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for pyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for pyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate is Cc1cc(NC(=O)OCc2ccccn2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of pyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The InChIKey is VXHFUPQHLAAREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN4O3/c1-18-13-24(28-25(31)33-17-22-9-5-6-12-27-22)29-30(18)15-20-14-21(26)10-11-23(20)32-16-19-7-3-2-4-8-19/h2-14H,15-17H2,1H3,(H,28,29,31).
What are the key properties of pyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
pyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate has a molecular weight of 462.94 g/mol, XLogP of 5.62, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 11963340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).