ethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate

C17H22ClN3O2 — CID 134116957

IUPACethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(Nc1cc(-c2ccccc2Cl)nn1C)C(C)C
InChIInChI=1S/C17H22ClN3O2/c1-5-23-17(22)16(11(2)3)19-15-10-14(20-21(15)4)12-8-6-7-9-13(12)18/h6-11,16,19H,5H2,1-4H3
InChIKeyRSTIFVGZXXGJLR-UHFFFAOYSA-N
MW335.84 g/mol
LogP3.74
Rot. Bonds6

About ethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate

ethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate (PubChem CID 134116957) has the molecular formula C17H22ClN3O2 and a molecular weight of 335.84 g/mol. Its IUPAC name is ethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate
PubChem CID134116957
Molecular FormulaC17H22ClN3O2
Molecular Weight335.84 g/mol
Exact Mass335.14
IUPAC Nameethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate
SMILESCCOC(=O)C(Nc1cc(-c2ccccc2Cl)nn1C)C(C)C
InChIInChI=1S/C17H22ClN3O2/c1-5-23-17(22)16(11(2)3)19-15-10-14(20-21(15)4)12-8-6-7-9-13(12)18/h6-11,16,19H,5H2,1-4H3
InChIKeyRSTIFVGZXXGJLR-UHFFFAOYSA-N
XLogP3.74
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.84
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]butanamide
CID 119813507
3-(2-chlorophenyl)-5-ethyl-1-methylpyrazole
CID 70791545
(2S)-2-amino-3-methyl-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]butanamide
CID 120606517
ethyl 6-(2-chlorophenyl)-3-oxo-2-propylpyridazine-4-carboxylate
CID 100785399
ethyl 2-(3-chloroanilino)-3-methylbutanoate
CID 61317893
3-amino-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]propanamide
CID 119340679
(2S)-2-methoxy-N-[1-methyl-3-(2-methylphenyl)pyrazol-5-yl]propanamide
CID 96521758
ethyl 2-butyl-6-(2-chlorophenyl)-3-oxopyridazine-4-carboxylate
CID 100785403
6-(2-chlorophenyl)-2-methyl-3-oxopyridazine-4-carboxylic acid
CID 83588255
ethyl 3-methyl-2-(3-methylanilino)butanoate
CID 61318293
[2-[(5-methyl-2-phenylpyrazol-3-yl)amino]-2-oxoethyl] (2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 16564530
ethyl 5-(2-chlorophenyl)-2H-triazole-4-carboxylate
CID 118989014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate?
The IUPAC name of ethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate (CID 134116957) is ethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate.
What is the SMILES notation for ethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate?
The canonical SMILES for ethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate is CCOC(=O)C(Nc1cc(-c2ccccc2Cl)nn1C)C(C)C.
What is the InChIKey of ethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate?
The InChIKey is RSTIFVGZXXGJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O2/c1-5-23-17(22)16(11(2)3)19-15-10-14(20-21(15)4)12-8-6-7-9-13(12)18/h6-11,16,19H,5H2,1-4H3.
What are the key properties of ethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate?
ethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate has a molecular weight of 335.84 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-(2-chlorophenyl)-1-methylpyrazol-5-yl]amino]-3-methylbutanoate is sourced from PubChem (CID 134116957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).