ethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate

C12H13F2N5O3 — CID 19268660

IUPACethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1ccn(C(F)F)n1
InChIInChI=1S/C12H13F2N5O3/c1-3-22-11(21)7-6-15-18(2)9(7)16-10(20)8-4-5-19(17-8)12(13)14/h4-6,12H,3H2,1-2H3,(H,16,20)
InChIKeyYXFIIZMFQSBEBV-UHFFFAOYSA-N
MW313.26 g/mol
LogP1.44
Rot. Bonds5

About ethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate

ethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 19268660) has the molecular formula C12H13F2N5O3 and a molecular weight of 313.26 g/mol. Its IUPAC name is ethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
PubChem CID19268660
Molecular FormulaC12H13F2N5O3
Molecular Weight313.26 g/mol
Exact Mass313.10
IUPAC Nameethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1NC(=O)c1ccn(C(F)F)n1
InChIInChI=1S/C12H13F2N5O3/c1-3-22-11(21)7-6-15-18(2)9(7)16-10(20)8-4-5-19(17-8)12(13)14/h4-6,12H,3H2,1-2H3,(H,16,20)
InChIKeyYXFIIZMFQSBEBV-UHFFFAOYSA-N
XLogP1.44
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 5-[(4-chloro-1,3-dimethylpyrazole-5-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19477093
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 1-methyl-5-[[1-[(3-nitro-1,2,4-triazol-1-yl)methyl]pyrazole-3-carbonyl]amino]pyrazole-4-carboxylate
CID 19271571
ethyl 5-[(2-iodobenzoyl)amino]-1-methylpyrazole-4-carboxylate
CID 108761486
ethyl 5-[(4-bromo-1,5-dimethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19266324
ethyl 5-[(4-chloro-1-ethylpyrazole-3-carbonyl)amino]-1-methylpyrazole-4-carboxylate
CID 19263477
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-[(2-cyanoacetyl)amino]-1-methylpyrazole-4-carboxylate
CID 110459593
ethyl 5-(3-methoxypropanoylamino)-1-methylpyrazole-4-carboxylate
CID 110480553

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate (CID 19268660) is ethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1NC(=O)c1ccn(C(F)F)n1.
What is the InChIKey of ethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
The InChIKey is YXFIIZMFQSBEBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O3/c1-3-22-11(21)7-6-15-18(2)9(7)16-10(20)8-4-5-19(17-8)12(13)14/h4-6,12H,3H2,1-2H3,(H,16,20).
What are the key properties of ethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate?
ethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 313.26 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 19268660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).