methyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate

C21H20F3N7O3 — CID 90333978

IUPACmethyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate
SMILESC=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(C(=O)OC)nn2C)ncc1C(F)(F)F
InChIInChI=1S/C21H20F3N7O3/c1-5-17(32)26-14-8-11(2)6-7-13(14)27-18-12(21(22,23)24)10-25-20(29-18)28-16-9-15(19(33)34-4)30-31(16)3/h5-10H,1H2,2-4H3,(H,26,32)(H2,25,27,28,29)
InChIKeyBTIYKLKODPZIFF-UHFFFAOYSA-N
MW475.43 g/mol
LogP3.94
Rot. Bonds7

About methyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate

methyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate (PubChem CID 90333978) has the molecular formula C21H20F3N7O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is methyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate
PubChem CID90333978
Molecular FormulaC21H20F3N7O3
Molecular Weight475.43 g/mol
Exact Mass475.16
IUPAC Namemethyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate
SMILESC=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(C(=O)OC)nn2C)ncc1C(F)(F)F
InChIInChI=1S/C21H20F3N7O3/c1-5-17(32)26-14-8-11(2)6-7-13(14)27-18-12(21(22,23)24)10-25-20(29-18)28-16-9-15(19(33)34-4)30-31(16)3/h5-10H,1H2,2-4H3,(H,26,32)(H2,25,27,28,29)
InChIKeyBTIYKLKODPZIFF-UHFFFAOYSA-N
XLogP3.94
TPSA123.06 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.43
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate?
The IUPAC name of methyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate (CID 90333978) is methyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate.
What is the SMILES notation for methyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate?
The canonical SMILES for methyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate is C=CC(=O)Nc1cc(C)ccc1Nc1nc(Nc2cc(C(=O)OC)nn2C)ncc1C(F)(F)F.
What is the InChIKey of methyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate?
The InChIKey is BTIYKLKODPZIFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O3/c1-5-17(32)26-14-8-11(2)6-7-13(14)27-18-12(21(22,23)24)10-25-20(29-18)28-16-9-15(19(33)34-4)30-31(16)3/h5-10H,1H2,2-4H3,(H,26,32)(H2,25,27,28,29).
What are the key properties of methyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate?
methyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate has a molecular weight of 475.43 g/mol, XLogP of 3.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-methyl-5-[[4-[4-methyl-2-(prop-2-enoylamino)anilino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazole-3-carboxylate is sourced from PubChem (CID 90333978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).