benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate

C18H16ClN3O2 — CID 42685853

IUPACbenzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate
SMILESCc1[nH]nc(-c2ccc(Cl)cc2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H16ClN3O2/c1-12-16(17(22-21-12)14-7-9-15(19)10-8-14)20-18(23)24-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,23)(H,21,22)
InChIKeyYIMULPBNWNKSNT-UHFFFAOYSA-N
MW341.80 g/mol
LogP4.79
Rot. Bonds4

About benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate

benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate (PubChem CID 42685853) has the molecular formula C18H16ClN3O2 and a molecular weight of 341.80 g/mol. Its IUPAC name is benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate
PubChem CID42685853
Molecular FormulaC18H16ClN3O2
Molecular Weight341.80 g/mol
Exact Mass341.09
IUPAC Namebenzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate
SMILESCc1[nH]nc(-c2ccc(Cl)cc2)c1NC(=O)OCc1ccccc1
InChIInChI=1S/C18H16ClN3O2/c1-12-16(17(22-21-12)14-7-9-15(19)10-8-14)20-18(23)24-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,23)(H,21,22)
InChIKeyYIMULPBNWNKSNT-UHFFFAOYSA-N
XLogP4.79
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.80
LogP ≤ 54.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[3-(4-chlorophenyl)-5-cyclopropyl-1H-pyrazol-4-yl]carbamate
CID 42685914
benzyl N-[5-ethyl-3-(4-fluorophenyl)-1H-pyrazol-4-yl]carbamate
CID 42874454
methyl 5-bromo-2-(4-chlorophenyl)-4-(phenylmethoxycarbonylamino)thiophene-3-carboxylate
CID 58191687
benzyl N-[3-(2,4-dimethylphenyl)-5-ethyl-1H-pyrazol-4-yl]carbamate
CID 42874075
2-[2-(4-chlorophenyl)-6-oxo-5-(phenylmethoxycarbonylamino)pyrimidin-1-yl]acetic acid
CID 10093188
(4-chlorophenyl)methyl 5-phenyl-2H-triazole-4-carboxylate
CID 100663799
1-(4-chlorophenyl)-3-(5-methyl-3-thiophen-3-yl-1H-pyrazol-4-yl)urea
CID 42687523
benzyl N-[4-(4,6-dichloropyrimidin-2-yl)phenyl]carbamate
CID 22618116
4-chloro-2-(phenylmethoxycarbonylamino)benzoic acid
CID 29299845
benzyl N-[4-(3-chloro-5-hydroxyphenyl)phenyl]carbamate
CID 53221594
5-chloro-3-iodo-2-(phenylmethoxycarbonylamino)benzoic acid
CID 167716763
methyl (2S,3S)-3-[4-(4-chlorophenyl)triazol-1-yl]-2-(phenylmethoxycarbonylamino)butanoate
CID 102137469

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate?
The IUPAC name of benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate (CID 42685853) is benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate?
The canonical SMILES for benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate is Cc1[nH]nc(-c2ccc(Cl)cc2)c1NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate?
The InChIKey is YIMULPBNWNKSNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN3O2/c1-12-16(17(22-21-12)14-7-9-15(19)10-8-14)20-18(23)24-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,23)(H,21,22).
What are the key properties of benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate?
benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate has a molecular weight of 341.80 g/mol, XLogP of 4.79, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(4-chlorophenyl)-5-methyl-1H-pyrazol-4-yl]carbamate is sourced from PubChem (CID 42685853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).