ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate

C12H13ClN4O2 — CID 156826523

IUPACethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cnc(Cl)nc2C)c1
InChIInChI=1S/C12H13ClN4O2/c1-3-19-11(18)10-5-15-17(7-10)6-9-4-14-12(13)16-8(9)2/h4-5,7H,3,6H2,1-2H3
InChIKeyWNUAYZXYDRDSBZ-UHFFFAOYSA-N
MW280.72 g/mol
LogP1.86
Rot. Bonds4

About ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate

ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate (PubChem CID 156826523) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.72 g/mol. Its IUPAC name is ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate
PubChem CID156826523
Molecular FormulaC12H13ClN4O2
Molecular Weight280.72 g/mol
Exact Mass280.07
IUPAC Nameethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(Cc2cnc(Cl)nc2C)c1
InChIInChI=1S/C12H13ClN4O2/c1-3-19-11(18)10-5-15-17(7-10)6-9-4-14-12(13)16-8(9)2/h4-5,7H,3,6H2,1-2H3
InChIKeyWNUAYZXYDRDSBZ-UHFFFAOYSA-N
XLogP1.86
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 1-[(2-chlorophenyl)methyl]pyrazole-4-carboxylate
CID 52560491
ethyl 1-[(2-aminophenyl)methyl]pyrazole-4-carboxylate
CID 81498202
4-[(4-ethoxycarbonylpyrazol-1-yl)methyl]benzoic acid
CID 58081217
ethyl 1-[[4-(iodomethoxy)phenyl]methyl]pyrazole-4-carboxylate
CID 166964963
3-[(4-ethoxycarbonylpyrazol-1-yl)methyl]furan-2-carboxylic acid
CID 81497778
ethyl 1-[(3-amino-2-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 107347740
ethyl 1-(3-methoxy-3-methylbutyl)pyrazole-4-carboxylate
CID 103034259
ethyl 1-[(1-methyltriazol-4-yl)methyl]pyrazole-4-carboxylate
CID 107043996
ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate
CID 81497796
6-[(4-ethoxycarbonylpyrazol-1-yl)methyl]pyridine-3-carboxylic acid
CID 81497892
ethyl 1-[(2-chloro-6-fluorophenyl)methyl]pyrazole-4-carboxylate
CID 79970020
ethyl 1-[(7-amino-5-methyl-[1,2,5]oxadiazolo[3,4-b]pyridin-6-yl)methyl]pyrazole-4-carboxylate
CID 139382057

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate (CID 156826523) is ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate is CCOC(=O)c1cnn(Cc2cnc(Cl)nc2C)c1.
What is the InChIKey of ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate?
The InChIKey is WNUAYZXYDRDSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-3-19-11(18)10-5-15-17(7-10)6-9-4-14-12(13)16-8(9)2/h4-5,7H,3,6H2,1-2H3.
What are the key properties of ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate?
ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate has a molecular weight of 280.72 g/mol, XLogP of 1.86, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(2-chloro-4-methylpyrimidin-5-yl)methyl]pyrazole-4-carboxylate is sourced from PubChem (CID 156826523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).