ethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate

C15H18ClN3O2 — CID 64975071

IUPACethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
SMILESCCOC(=O)C(Nc1ccc(Cl)cc1)c1c(C)n[nH]c1C
InChIInChI=1S/C15H18ClN3O2/c1-4-21-15(20)14(13-9(2)18-19-10(13)3)17-12-7-5-11(16)6-8-12/h5-8,14,17H,4H2,1-3H3,(H,18,19)
InChIKeyMVETVFTVHQIPSP-UHFFFAOYSA-N
MW307.78 g/mol
LogP3.40
Rot. Bonds5

About ethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate

ethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate (PubChem CID 64975071) has the molecular formula C15H18ClN3O2 and a molecular weight of 307.78 g/mol. Its IUPAC name is ethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
PubChem CID64975071
Molecular FormulaC15H18ClN3O2
Molecular Weight307.78 g/mol
Exact Mass307.11
IUPAC Nameethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
SMILESCCOC(=O)C(Nc1ccc(Cl)cc1)c1c(C)n[nH]c1C
InChIInChI=1S/C15H18ClN3O2/c1-4-21-15(20)14(13-9(2)18-19-10(13)3)17-12-7-5-11(16)6-8-12/h5-8,14,17H,4H2,1-3H3,(H,18,19)
InChIKeyMVETVFTVHQIPSP-UHFFFAOYSA-N
XLogP3.40
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.78
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
CID 134946729
ethyl 2-[2-(dimethylamino)ethylamino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
CID 64975108
ethyl 2-(4-chloroanilino)-2-(3-ethylimidazol-4-yl)acetate
CID 66133075
ethyl 2-(4-chloroanilino)-3-oxopropanoate
CID 87962411
diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate
CID 10598033
ethyl 2-(4-fluoroanilino)-2-(2-fluorophenyl)acetate
CID 60992471
ethyl 2-anilino-2-(3,4-dichlorophenyl)acetate
CID 60991921
methyl 2-(4-chloroanilino)octanoate
CID 63525918
ethyl 2-[4-[(5-chloro-2-pyridinyl)oxy]anilino]propanoate
CID 141431371
ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate
CID 62387239
ethyl 2-(4-fluoroanilino)-2-(6-methyl-3-pyridinyl)acetate
CID 104822527
ethyl N-[4-[[1-(4-chloroanilino)-1-oxopropan-2-yl]amino]phenyl]carbamate
CID 60542440

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate?
The IUPAC name of ethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate (CID 64975071) is ethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate.
What is the SMILES notation for ethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate?
The canonical SMILES for ethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate is CCOC(=O)C(Nc1ccc(Cl)cc1)c1c(C)n[nH]c1C.
What is the InChIKey of ethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate?
The InChIKey is MVETVFTVHQIPSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O2/c1-4-21-15(20)14(13-9(2)18-19-10(13)3)17-12-7-5-11(16)6-8-12/h5-8,14,17H,4H2,1-3H3,(H,18,19).
What are the key properties of ethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate?
ethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate has a molecular weight of 307.78 g/mol, XLogP of 3.40, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate is sourced from PubChem (CID 64975071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).