prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate

C17H16F2N4O2 — CID 171806554

IUPACprop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate
SMILESC#CCOC(=O)n1nc(C(C)C)c(-c2ccc(F)c(F)c2)c1/N=C\N
InChIInChI=1S/C17H16F2N4O2/c1-4-7-25-17(24)23-16(21-9-20)14(15(22-23)10(2)3)11-5-6-12(18)13(19)8-11/h1,5-6,8-10H,7H2,2-3H3,(H2,20,21)
InChIKeyKXRXMWMOGLTBOF-UHFFFAOYSA-N
MW346.34 g/mol
LogP3.19
Rot. Bonds4

About prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate

prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate (PubChem CID 171806554) has the molecular formula C17H16F2N4O2 and a molecular weight of 346.34 g/mol. Its IUPAC name is prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate.

Molecular Properties

Compound Nameprop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate
PubChem CID171806554
Molecular FormulaC17H16F2N4O2
Molecular Weight346.34 g/mol
Exact Mass346.12
IUPAC Nameprop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate
SMILESC#CCOC(=O)n1nc(C(C)C)c(-c2ccc(F)c(F)c2)c1/N=C\N
InChIInChI=1S/C17H16F2N4O2/c1-4-7-25-17(24)23-16(21-9-20)14(15(22-23)10(2)3)11-5-6-12(18)13(19)8-11/h1,5-6,8-10H,7H2,2-3H3,(H2,20,21)
InChIKeyKXRXMWMOGLTBOF-UHFFFAOYSA-N
XLogP3.19
TPSA82.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

Methyl 5-amino-3-methyl-4-phenylpyrazole-1-carboxylate
CID 13835030
Methyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 23084633
Ethyl 4-[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]piperidine-1-carboxylate
CID 23084852
Ethyl 4-[[5-amino-4-(4-fluorophenyl)-1-methylpyrazol-3-yl]methyl]piperidine-1-carboxylate
CID 57590147
tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-(methylaminomethyl)phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate
CID 134341544
tert-butyl 3-amino-4-[(E)-2-[2,6-difluoro-4-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]phenyl]prop-1-enyl]-5-ethenylpyrazole-1-carboxylate
CID 167146988
2,2-difluoroethyl N-[3-(3,3-difluorocyclobutyl)-1-methyl-4-phenylpyrazol-5-yl]carbamate
CID 169169625
(3,3-difluorocyclobutyl)methyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate
CID 169169685
ethyl N-[4-cyclobutyl-5-(4-fluorophenyl)-1-methylpyrazol-3-yl]carbamate
CID 169169849
7-tert-butyl-2-ethoxy-8-(3,4,5-trifluorophenyl)-3H-pyrazolo[1,5-a][1,3,5]triazin-4-one
CID 171806545
S-(2,2,3,3,3-pentafluoropropyl) 5-[(Z)-aminomethylideneamino]-4-(4-fluorophenyl)-3-propan-2-ylpyrazole-1-carbothioate
CID 171806557
1,1,1-trifluoropropan-2-yl 5-[(Z)-aminomethylideneamino]-3-methyl-4-(3,4,5-trifluorophenyl)pyrazole-1-carboxylate
CID 171806578

Frequently Asked Questions

What is the IUPAC name of prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate?
The IUPAC name of prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate (CID 171806554) is prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate.
What is the SMILES notation for prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate?
The canonical SMILES for prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate is C#CCOC(=O)n1nc(C(C)C)c(-c2ccc(F)c(F)c2)c1/N=C\N.
What is the InChIKey of prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate?
The InChIKey is KXRXMWMOGLTBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O2/c1-4-7-25-17(24)23-16(21-9-20)14(15(22-23)10(2)3)11-5-6-12(18)13(19)8-11/h1,5-6,8-10H,7H2,2-3H3,(H2,20,21).
What are the key properties of prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate?
prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate has a molecular weight of 346.34 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-ynyl 5-[(Z)-aminomethylideneamino]-4-(3,4-difluorophenyl)-3-propan-2-ylpyrazole-1-carboxylate is sourced from PubChem (CID 171806554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).