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

C26H24ClN3O3 — CID 11962970

IUPACbenzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OCc2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C26H24ClN3O3/c1-19-14-25(28-26(31)33-18-21-10-6-3-7-11-21)29-30(19)16-22-15-23(27)12-13-24(22)32-17-20-8-4-2-5-9-20/h2-15H,16-18H2,1H3,(H,28,29,31)
InChIKeyBICROVYPKMNVFO-UHFFFAOYSA-N
MW461.95 g/mol
LogP6.22
Rot. Bonds8

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

benzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate (PubChem CID 11962970) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is benzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
PubChem CID11962970
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC Namebenzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate
SMILESCc1cc(NC(=O)OCc2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1
InChIInChI=1S/C26H24ClN3O3/c1-19-14-25(28-26(31)33-18-21-10-6-3-7-11-21)29-30(19)16-22-15-23(27)12-13-24(22)32-17-20-8-4-2-5-9-20/h2-15H,16-18H2,1H3,(H,28,29,31)
InChIKeyBICROVYPKMNVFO-UHFFFAOYSA-N
XLogP6.22
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

CID 44568596
CID 44568596
CID 11962967
CID 11962967
CID 11962968
CID 11962968
CID 11962969
CID 11962969
CID 11963102
CID 11963102
CID 11963134
CID 11963134
CID 11963140
CID 11963140
CID 11963176
CID 11963176
CID 11963255
CID 11963255
CID 11963296
CID 11963296
CID 11963297
CID 11963297
CID 11963338
CID 11963338

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The IUPAC name of benzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate (CID 11962970) is benzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate is Cc1cc(NC(=O)OCc2ccccc2)nn1Cc1cc(Cl)ccc1OCc1ccccc1.
What is the InChIKey of benzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
The InChIKey is BICROVYPKMNVFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-19-14-25(28-26(31)33-18-21-10-6-3-7-11-21)29-30(19)16-22-15-23(27)12-13-24(22)32-17-20-8-4-2-5-9-20/h2-15H,16-18H2,1H3,(H,28,29,31).
What are the key properties of benzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate?
benzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate has a molecular weight of 461.95 g/mol, XLogP of 6.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(5-chloro-2-phenylmethoxyphenyl)methyl]-5-methylpyrazol-3-yl]carbamate is sourced from PubChem (CID 11962970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).