1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate

C21H21ClN4O3 — CID 141415907

IUPAC1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate
SMILESCc1c(NC(=O)OC(C)c2ccccc2Cl)c(-c2ccc(C(N)=O)cc2)nn1C
InChIInChI=1S/C21H21ClN4O3/c1-12-18(24-21(28)29-13(2)16-6-4-5-7-17(16)22)19(25-26(12)3)14-8-10-15(11-9-14)20(23)27/h4-11,13H,1-3H3,(H2,23,27)(H,24,28)
InChIKeyRFWMNDMQBMRHTC-UHFFFAOYSA-N
MW412.88 g/mol
LogP4.46
Rot. Bonds5

About 1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate

1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate (PubChem CID 141415907) has the molecular formula C21H21ClN4O3 and a molecular weight of 412.88 g/mol. Its IUPAC name is 1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate.

Molecular Properties

Compound Name1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate
PubChem CID141415907
Molecular FormulaC21H21ClN4O3
Molecular Weight412.88 g/mol
Exact Mass412.13
IUPAC Name1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate
SMILESCc1c(NC(=O)OC(C)c2ccccc2Cl)c(-c2ccc(C(N)=O)cc2)nn1C
InChIInChI=1S/C21H21ClN4O3/c1-12-18(24-21(28)29-13(2)16-6-4-5-7-17(16)22)19(25-26(12)3)14-8-10-15(11-9-14)20(23)27/h4-11,13H,1-3H3,(H2,23,27)(H,24,28)
InChIKeyRFWMNDMQBMRHTC-UHFFFAOYSA-N
XLogP4.46
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.88
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-3-phenylpropanoic acid
CID 90428293
2-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-1,5-dimethylpyrazol-3-yl]benzoyl]amino]-2-(3,4-difluorophenyl)propanoic acid
CID 172792984
1-(2-fluorophenyl)ethyl N-(1,5-dimethyl-3-phenylpyrazol-4-yl)carbamate
CID 141415936
[(1R)-1-(2-chlorophenyl)ethyl] N-[3-(4-bromophenyl)-5-methyl-1-(2-trimethylsilylethoxymethyl)pyrazol-4-yl]carbamate
CID 71267041
4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-3-methyl-1,2-oxazol-5-yl]benzoic acid
CID 90427142
1-(2-chlorophenyl)ethyl N-[5-(6-chloro-3-pyridinyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279640
2-[4-[[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]methylsulfanyl]phenyl]acetic acid
CID 50923948
[(1R)-1-(2-chlorophenyl)ethyl] carbamate
CID 89448731
1-(2-chlorophenyl)ethyl N-[5-[4-(6-fluoro-1-methylpyridin-1-ium-3-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123391483
3-[3-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-5-methyl-1,2-oxazol-3-yl]phenyl]benzoic acid
CID 50924094
sodium 1-[4-[4-[4-[[(1R)-1-(2-chlorophenyl)ethoxy]carbonylamino]-5-methyl-1,2-thiazol-3-yl]phenyl]phenyl]cyclopropane-1-carboxylate
CID 144533996
1-(2-chlorophenyl)ethyl N-[5-(4-cyanophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 22279580

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate?
The IUPAC name of 1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate (CID 141415907) is 1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate.
What is the SMILES notation for 1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate?
The canonical SMILES for 1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate is Cc1c(NC(=O)OC(C)c2ccccc2Cl)c(-c2ccc(C(N)=O)cc2)nn1C.
What is the InChIKey of 1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate?
The InChIKey is RFWMNDMQBMRHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O3/c1-12-18(24-21(28)29-13(2)16-6-4-5-7-17(16)22)19(25-26(12)3)14-8-10-15(11-9-14)20(23)27/h4-11,13H,1-3H3,(H2,23,27)(H,24,28).
What are the key properties of 1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate?
1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate has a molecular weight of 412.88 g/mol, XLogP of 4.46, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)ethyl N-[3-(4-carbamoylphenyl)-1,5-dimethylpyrazol-4-yl]carbamate is sourced from PubChem (CID 141415907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).