ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate

C21H21ClN2O4 — CID 19587044

IUPACethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2cccc(OC)c2)c(Cl)c1-c1cccc(OC)c1
InChIInChI=1S/C21H21ClN2O4/c1-4-28-18(25)13-24-21(15-8-6-10-17(12-15)27-3)19(22)20(23-24)14-7-5-9-16(11-14)26-2/h5-12H,4,13H2,1-3H3
InChIKeyHDKXXHXRGLLAKG-UHFFFAOYSA-N
MW400.86 g/mol
LogP4.45
Rot. Bonds7

About ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate

ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate (PubChem CID 19587044) has the molecular formula C21H21ClN2O4 and a molecular weight of 400.86 g/mol. Its IUPAC name is ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate
PubChem CID19587044
Molecular FormulaC21H21ClN2O4
Molecular Weight400.86 g/mol
Exact Mass400.12
IUPAC Nameethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate
SMILESCCOC(=O)Cn1nc(-c2cccc(OC)c2)c(Cl)c1-c1cccc(OC)c1
InChIInChI=1S/C21H21ClN2O4/c1-4-28-18(25)13-24-21(15-8-6-10-17(12-15)27-3)19(22)20(23-24)14-7-5-9-16(11-14)26-2/h5-12H,4,13H2,1-3H3
InChIKeyHDKXXHXRGLLAKG-UHFFFAOYSA-N
XLogP4.45
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.86
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 2-[4-ethyl-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate
CID 19587517
4-chloro-1-[(4-ethenylphenyl)methyl]-3,5-bis(3-methoxyphenyl)pyrazole
CID 17025443
ethyl 2-(4-chloro-5-methyl-3-phenylpyrazol-1-yl)acetate
CID 59813948
3,5-bis(3-bromophenyl)-4-chloro-1-[(3-methoxyphenyl)methyl]pyrazole
CID 17025240
1-[(4-chloro-3,5-dimethylpyrazol-1-yl)methyl]-4-ethyl-3,5-bis(3-methoxyphenyl)pyrazole
CID 19587480
ethyl 4-[3-(3-methoxyphenyl)-6-oxopyridazin-1-yl]-3-oxobutanoate
CID 7664984
1-[[3,5-bis(3-methoxyphenyl)-4-methylpyrazol-1-yl]methyl]-4-chloro-3,5-dimethylpyrazole
CID 19586755
4-bromo-3,5-bis(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]pyrazole
CID 19586223
ethyl 5-(3-methoxyphenyl)-1-methyltriazole-4-carboxylate
CID 103105602
ethyl 2-[4-(4-methoxyphenyl)-1-oxophthalazin-2-yl]acetate
CID 5204002
ethyl 2-[5-(4-methoxyphenyl)-3-methyl-6-oxopyridazin-1-yl]acetate
CID 71698444
3,5-bis(3-methoxyphenyl)-4-methyl-1-[(2-methylphenyl)methyl]pyrazole
CID 19586247

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate?
The IUPAC name of ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate (CID 19587044) is ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate is CCOC(=O)Cn1nc(-c2cccc(OC)c2)c(Cl)c1-c1cccc(OC)c1.
What is the InChIKey of ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate?
The InChIKey is HDKXXHXRGLLAKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN2O4/c1-4-28-18(25)13-24-21(15-8-6-10-17(12-15)27-3)19(22)20(23-24)14-7-5-9-16(11-14)26-2/h5-12H,4,13H2,1-3H3.
What are the key properties of ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate?
ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate has a molecular weight of 400.86 g/mol, XLogP of 4.45, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-chloro-3,5-bis(3-methoxyphenyl)pyrazol-1-yl]acetate is sourced from PubChem (CID 19587044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).