ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

C18H21F3N4O4 — CID 146285510

IUPACethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc(NC(=O)OC(C)(C)C)c2C)c1C(F)(F)F
InChIInChI=1S/C18H21F3N4O4/c1-6-28-15(26)11-9-23-25(13(11)18(19,20)21)12-7-8-22-14(10(12)2)24-16(27)29-17(3,4)5/h7-9H,6H2,1-5H3,(H,22,24,27)
InChIKeyAXZGHPBGRPFUCZ-UHFFFAOYSA-N
MW414.38 g/mol
LogP4.12
Rot. Bonds4

About ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 146285510) has the molecular formula C18H21F3N4O4 and a molecular weight of 414.38 g/mol. Its IUPAC name is ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID146285510
Molecular FormulaC18H21F3N4O4
Molecular Weight414.38 g/mol
Exact Mass414.15
IUPAC Nameethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccnc(NC(=O)OC(C)(C)C)c2C)c1C(F)(F)F
InChIInChI=1S/C18H21F3N4O4/c1-6-28-15(26)11-9-23-25(13(11)18(19,20)21)12-7-8-22-14(10(12)2)24-16(27)29-17(3,4)5/h7-9H,6H2,1-5H3,(H,22,24,27)
InChIKeyAXZGHPBGRPFUCZ-UHFFFAOYSA-N
XLogP4.12
TPSA95.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.38
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(2-chloro-3-methyl-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285563
ethyl 1-naphthalen-1-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610378
ethyl 1-(2-methylsulfanylphenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285518
ethyl 5-(trifluoromethyl)-1-[4-(trifluoromethyl)phenyl]pyrazole-4-carboxylate
CID 54547036
ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610201
ethyl 1-(2-chloro-3-fluorophenyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285378
1-[5-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 146285567
ethyl 1-(6-fluoroquinolin-7-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610524
ethyl 1-[4-[(2-aminoacetyl)amino]phenyl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 119293966
ethyl 1-[1-(2,5-dimethylpyrrol-1-yl)isoquinolin-4-yl]-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 134610435
tert-butyl 5-[4-ethoxycarbonyl-5-(trifluoromethyl)pyrazol-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146285364
ethyl 1-(3,5-dichloro-4-pyridinyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
CID 146285471

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 146285510) is ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccnc(NC(=O)OC(C)(C)C)c2C)c1C(F)(F)F.
What is the InChIKey of ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is AXZGHPBGRPFUCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N4O4/c1-6-28-15(26)11-9-23-25(13(11)18(19,20)21)12-7-8-22-14(10(12)2)24-16(27)29-17(3,4)5/h7-9H,6H2,1-5H3,(H,22,24,27).
What are the key properties of ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 414.38 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-pyridinyl]-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 146285510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).