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

C14H17F2N5O3 — CID 19519568

IUPACmethyl 4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)Cn2nc(C(F)F)cc2C)c(C(=O)OC)n1
InChIInChI=1S/C14H17F2N5O3/c1-4-20-6-10(12(19-20)14(23)24-3)17-11(22)7-21-8(2)5-9(18-21)13(15)16/h5-6,13H,4,7H2,1-3H3,(H,17,22)
InChIKeyKVCXFAFBXUAIMW-UHFFFAOYSA-N
MW341.32 g/mol
LogP1.77
Rot. Bonds6

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

methyl 4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate (PubChem CID 19519568) has the molecular formula C14H17F2N5O3 and a molecular weight of 341.32 g/mol. Its IUPAC name is methyl 4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate
PubChem CID19519568
Molecular FormulaC14H17F2N5O3
Molecular Weight341.32 g/mol
Exact Mass341.13
IUPAC Namemethyl 4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)Cn2nc(C(F)F)cc2C)c(C(=O)OC)n1
InChIInChI=1S/C14H17F2N5O3/c1-4-20-6-10(12(19-20)14(23)24-3)17-11(22)7-21-8(2)5-9(18-21)13(15)16/h5-6,13H,4,7H2,1-3H3,(H,17,22)
InChIKeyKVCXFAFBXUAIMW-UHFFFAOYSA-N
XLogP1.77
TPSA91.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.32
LogP ≤ 51.77
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-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate?
The IUPAC name of methyl 4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate (CID 19519568) is methyl 4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate.
What is the SMILES notation for methyl 4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate?
The canonical SMILES for methyl 4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate is CCn1cc(NC(=O)Cn2nc(C(F)F)cc2C)c(C(=O)OC)n1.
What is the InChIKey of methyl 4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate?
The InChIKey is KVCXFAFBXUAIMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N5O3/c1-4-20-6-10(12(19-20)14(23)24-3)17-11(22)7-21-8(2)5-9(18-21)13(15)16/h5-6,13H,4,7H2,1-3H3,(H,17,22).
What are the key properties of methyl 4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate?
methyl 4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate has a molecular weight of 341.32 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[3-(difluoromethyl)-5-methylpyrazol-1-yl]acetyl]amino]-1-ethylpyrazole-3-carboxylate is sourced from PubChem (CID 19519568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).