tert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine

C40H54F12N10O4 — CID 162256268

IUPACtert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine
SMILESCC(C)(C)OC(=O)CCc1cc(C(F)(F)F)n[nH]1.CC(C)(C)OC(=O)CCc1cc(C(F)(F)F)nn1CC1CC1.NCc1cc(C(F)(F)F)n[nH]1.NCc1cc(C(F)(F)F)nn1CC1CC1
InChIInChI=1S/C15H21F3N2O2.C11H15F3N2O2.C9H12F3N3.C5H6F3N3/c1-14(2,3)22-13(21)7-6-11-8-12(15(16,17)18)19-20(11)9-10-4-5-10;1-10(2,3)18-9(17)5-4-7-6-8(16-15-7)11(12,13)14;10-9(11,12)8-3-7(4-13)15(14-8)5-6-1-2-6;6-5(7,8)4-1-3(2-9)10-11-4/h8,10H,4-7,9H2,1-3H3;6H,4-5H2,1-3H3,(H,15,16);3,6H,1-2,4-5,13H2;1H,2,9H2,(H,10,11)
InChIKeyZYQDNJCMQHMEBY-UHFFFAOYSA-N
MW966.91 g/mol
LogP8.95
Rot. Bonds12

About tert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine

tert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine (PubChem CID 162256268) has the molecular formula C40H54F12N10O4 and a molecular weight of 966.91 g/mol. Its IUPAC name is tert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine.

Molecular Properties

Compound Nametert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine
PubChem CID162256268
Molecular FormulaC40H54F12N10O4
Molecular Weight966.91 g/mol
Exact Mass966.41
IUPAC Nametert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine
SMILESCC(C)(C)OC(=O)CCc1cc(C(F)(F)F)n[nH]1.CC(C)(C)OC(=O)CCc1cc(C(F)(F)F)nn1CC1CC1.NCc1cc(C(F)(F)F)n[nH]1.NCc1cc(C(F)(F)F)nn1CC1CC1
InChIInChI=1S/C15H21F3N2O2.C11H15F3N2O2.C9H12F3N3.C5H6F3N3/c1-14(2,3)22-13(21)7-6-11-8-12(15(16,17)18)19-20(11)9-10-4-5-10;1-10(2,3)18-9(17)5-4-7-6-8(16-15-7)11(12,13)14;10-9(11,12)8-3-7(4-13)15(14-8)5-6-1-2-6;6-5(7,8)4-1-3(2-9)10-11-4/h8,10H,4-7,9H2,1-3H3;6H,4-5H2,1-3H3,(H,15,16);3,6H,1-2,4-5,13H2;1H,2,9H2,(H,10,11)
InChIKeyZYQDNJCMQHMEBY-UHFFFAOYSA-N
XLogP8.95
TPSA197.64 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.91
LogP ≤ 58.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze tert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine?
The IUPAC name of tert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine (CID 162256268) is tert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine.
What is the SMILES notation for tert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine?
The canonical SMILES for tert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine is CC(C)(C)OC(=O)CCc1cc(C(F)(F)F)n[nH]1.CC(C)(C)OC(=O)CCc1cc(C(F)(F)F)nn1CC1CC1.NCc1cc(C(F)(F)F)n[nH]1.NCc1cc(C(F)(F)F)nn1CC1CC1.
What is the InChIKey of tert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine?
The InChIKey is ZYQDNJCMQHMEBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N2O2.C11H15F3N2O2.C9H12F3N3.C5H6F3N3/c1-14(2,3)22-13(21)7-6-11-8-12(15(16,17)18)19-20(11)9-10-4-5-10;1-10(2,3)18-9(17)5-4-7-6-8(16-15-7)11(12,13)14;10-9(11,12)8-3-7(4-13)15(14-8)5-6-1-2-6;6-5(7,8)4-1-3(2-9)10-11-4/h8,10H,4-7,9H2,1-3H3;6H,4-5H2,1-3H3,(H,15,16);3,6H,1-2,4-5,13H2;1H,2,9H2,(H,10,11).
What are the key properties of tert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine?
tert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine has a molecular weight of 966.91 g/mol, XLogP of 8.95, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]propanoate;tert-butyl 3-[3-(trifluoromethyl)-1H-pyrazol-5-yl]propanoate;[1-(cyclopropylmethyl)-3-(trifluoromethyl)pyrazol-5-yl]methanamine;[3-(trifluoromethyl)-1H-pyrazol-5-yl]methanamine is sourced from PubChem (CID 162256268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).