dimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate

C15H14ClN3O5 — CID 1221142

IUPACdimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2c(Cl)cnn2C)cc(C(=O)OC)c1
InChIInChI=1S/C15H14ClN3O5/c1-19-12(11(16)7-17-19)13(20)18-10-5-8(14(21)23-2)4-9(6-10)15(22)24-3/h4-7H,1-3H3,(H,18,20)
InChIKeyAMNABRXJKPGZDA-UHFFFAOYSA-N
MW351.75 g/mol
LogP1.90
Rot. Bonds4

About dimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate

dimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate (PubChem CID 1221142) has the molecular formula C15H14ClN3O5 and a molecular weight of 351.75 g/mol. Its IUPAC name is dimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate
PubChem CID1221142
Molecular FormulaC15H14ClN3O5
Molecular Weight351.75 g/mol
Exact Mass351.06
IUPAC Namedimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(NC(=O)c2c(Cl)cnn2C)cc(C(=O)OC)c1
InChIInChI=1S/C15H14ClN3O5/c1-19-12(11(16)7-17-19)13(20)18-10-5-8(14(21)23-2)4-9(6-10)15(22)24-3/h4-7H,1-3H3,(H,18,20)
InChIKeyAMNABRXJKPGZDA-UHFFFAOYSA-N
XLogP1.90
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.75
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate (CID 1221142) is dimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate is COC(=O)c1cc(NC(=O)c2c(Cl)cnn2C)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate?
The InChIKey is AMNABRXJKPGZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O5/c1-19-12(11(16)7-17-19)13(20)18-10-5-8(14(21)23-2)4-9(6-10)15(22)24-3/h4-7H,1-3H3,(H,18,20).
What are the key properties of dimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate?
dimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate has a molecular weight of 351.75 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 1221142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).