methyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate

C14H15F4N5O3 — CID 19518217

IUPACmethyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)Cn2nc(C(F)F)cc2C(F)F)c(C(=O)OC)n1
InChIInChI=1S/C14H15F4N5O3/c1-3-22-5-8(11(21-22)14(25)26-2)19-10(24)6-23-9(13(17)18)4-7(20-23)12(15)16/h4-5,12-13H,3,6H2,1-2H3,(H,19,24)
InChIKeyBWCUXBUIFQTTMQ-UHFFFAOYSA-N
MW377.30 g/mol
LogP2.40
Rot. Bonds7

About methyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate

methyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19518217) has the molecular formula C14H15F4N5O3 and a molecular weight of 377.30 g/mol. Its IUPAC name is methyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19518217
Molecular FormulaC14H15F4N5O3
Molecular Weight377.30 g/mol
Exact Mass377.11
IUPAC Namemethyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)Cn2nc(C(F)F)cc2C(F)F)c(C(=O)OC)n1
InChIInChI=1S/C14H15F4N5O3/c1-3-22-5-8(11(21-22)14(25)26-2)19-10(24)6-23-9(13(17)18)4-7(20-23)12(15)16/h4-5,12-13H,3,6H2,1-2H3,(H,19,24)
InChIKeyBWCUXBUIFQTTMQ-UHFFFAOYSA-N
XLogP2.40
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.30
LogP ≤ 52.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate (CID 19518217) is methyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)Cn2nc(C(F)F)cc2C(F)F)c(C(=O)OC)n1.
What is the InChIKey of methyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is BWCUXBUIFQTTMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15F4N5O3/c1-3-22-5-8(11(21-22)14(25)26-2)19-10(24)6-23-9(13(17)18)4-7(20-23)12(15)16/h4-5,12-13H,3,6H2,1-2H3,(H,19,24).
What are the key properties of methyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate?
methyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 377.30 g/mol, XLogP of 2.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3,5-bis(difluoromethyl)pyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19518217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).