ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate

C13H16ClN5O3 — CID 19477093

IUPACethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C13H16ClN5O3/c1-5-22-13(21)8-6-15-19(4)11(8)16-12(20)10-9(14)7(2)17-18(10)3/h6H,5H2,1-4H3,(H,16,20)
InChIKeyBSPIJTOCEWCJBD-UHFFFAOYSA-N
MW325.76 g/mol
LogP1.54
Rot. Bonds4

About ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate (PubChem CID 19477093) has the molecular formula C13H16ClN5O3 and a molecular weight of 325.76 g/mol. Its IUPAC name is ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
PubChem CID19477093
Molecular FormulaC13H16ClN5O3
Molecular Weight325.76 g/mol
Exact Mass325.09
IUPAC Nameethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1c(Cl)c(C)nn1C
InChIInChI=1S/C13H16ClN5O3/c1-5-22-13(21)8-6-15-19(4)11(8)16-12(20)10-9(14)7(2)17-18(10)3/h6H,5H2,1-4H3,(H,16,20)
InChIKeyBSPIJTOCEWCJBD-UHFFFAOYSA-N
XLogP1.54
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.76
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(4-chloro-1-methylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19475977
ethyl 5-[(1,3-dimethylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19474982
ethyl 5-[(3,4-dichlorobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761476
ethyl 5-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19263477
ethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
CID 19268660
ethyl 5-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19266324
ethyl 5-[(3,5-dimethyl-1-phenylpyrazole-4-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19477715
ethyl 5-(2,2-dimethylpropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110460718
ethyl 5-(3-methoxypropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110480553
3-[(4-ethoxycarbonyl-1-methylpyrazol-5-yl)carbamoyl]pyrazine-2-carboxylic acid
CID 2811391
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486
ethyl 5-[(2-amino-4-methoxybenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 110451725

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate (CID 19477093) is ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)c1c(Cl)c(C)nn1C.
What is the InChIKey of ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is BSPIJTOCEWCJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN5O3/c1-5-22-13(21)8-6-15-19(4)11(8)16-12(20)10-9(14)7(2)17-18(10)3/h6H,5H2,1-4H3,(H,16,20).
What are the key properties of ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 325.76 g/mol, XLogP of 1.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 19477093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).