methyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate

C12H13F2N5O3 — CID 4776914

IUPACmethyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccn(C(F)F)n2)c(C(=O)OC)n1
InChIInChI=1S/C12H13F2N5O3/c1-3-18-6-8(9(17-18)11(21)22-2)15-10(20)7-4-5-19(16-7)12(13)14/h4-6,12H,3H2,1-2H3,(H,15,20)
InChIKeyFVNVXUFFPNPEKJ-UHFFFAOYSA-N
MW313.26 g/mol
LogP1.53
Rot. Bonds5

About methyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate

methyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 4776914) has the molecular formula C12H13F2N5O3 and a molecular weight of 313.26 g/mol. Its IUPAC name is methyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID4776914
Molecular FormulaC12H13F2N5O3
Molecular Weight313.26 g/mol
Exact Mass313.10
IUPAC Namemethyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)c2ccn(C(F)F)n2)c(C(=O)OC)n1
InChIInChI=1S/C12H13F2N5O3/c1-3-18-6-8(9(17-18)11(21)22-2)15-10(20)7-4-5-19(16-7)12(13)14/h4-6,12H,3H2,1-2H3,(H,15,20)
InChIKeyFVNVXUFFPNPEKJ-UHFFFAOYSA-N
XLogP1.53
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 ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 4-amino-1-methyl-1H-pyrazole-3-carboxylate
CID 7017722
Methyl 4-{[2-(4-chloro-5-methyl-1H-pyrazol-1-YL)propanoyl]amino}-1-ethyl-1H-pyrazole-3-carboxylate
CID 4776743
Methyl 4-amino-1-(difluoromethyl)-1H-pyrazole-3-carboxylate
CID 107344737
methyl 4-amino-1-(2,2,2-trifluoroethyl)-1H-pyrazole-3-carboxylate hydrochloride
CID 146155798
Methyl 1-[(1-methylpyrazol-5-yl)carbonyl]pyrazole-3-carboxylate
CID 672841
4-({[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)-1-methyl-1H-pyrazole-5-carboxamide
CID 4767849
N-(5-carbamoyl-1-methyl-1H-pyrazol-4-yl)-1-(difluoromethyl)-1H-pyrazole-3-carboxamide
CID 4767870
4-({[1-(difluoromethyl)-1H-pyrazol-5-yl]carbonyl}amino)-1-ethyl-1H-pyrazole-3-carboxamide
CID 4770958
4-({[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}amino)-1-ethyl-1H-pyrazole-3-carboxamide
CID 4771014
Methyl 2-methyl-4-[(2,2,2-trifluoroacetyl)amino]pyrazole-3-carboxylate
CID 19342184
Methyl 4-amino-1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
CID 107344387
Methyl 4-amino-1-(3,3,3-trifluoropropyl)pyrazole-3-carboxylate
CID 107344625

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate (CID 4776914) is methyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)c2ccn(C(F)F)n2)c(C(=O)OC)n1.
What is the InChIKey of methyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is FVNVXUFFPNPEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F2N5O3/c1-3-18-6-8(9(17-18)11(21)22-2)15-10(20)7-4-5-19(16-7)12(13)14/h4-6,12H,3H2,1-2H3,(H,15,20).
What are the key properties of methyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate?
methyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 313.26 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(difluoromethyl)pyrazole-3-carbonyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 4776914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).