1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide

C24H30F3N7O2 — CID 123175729

IUPAC1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide
SMILESC=CC=Nc1c(C(=O)Nc2cc(C3CCNCC3)nn2C(C)=CC=C(C)OC(F)(F)F)cnn1CC
InChIInChI=1S/C24H30F3N7O2/c1-5-11-29-22-19(15-30-33(22)6-2)23(35)31-21-14-20(18-9-12-28-13-10-18)32-34(21)16(3)7-8-17(4)36-24(25,26)27/h5,7-8,11,14-15,18,28H,1,6,9-10,12-13H2,2-4H3,(H,31,35)
InChIKeyVZTJAUXLWZHLOV-UHFFFAOYSA-N
MW505.55 g/mol
LogP5.01
Rot. Bonds9

About 1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide

1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide (PubChem CID 123175729) has the molecular formula C24H30F3N7O2 and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide.

Molecular Properties

Compound Name1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide
PubChem CID123175729
Molecular FormulaC24H30F3N7O2
Molecular Weight505.55 g/mol
Exact Mass505.24
IUPAC Name1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide
SMILESC=CC=Nc1c(C(=O)Nc2cc(C3CCNCC3)nn2C(C)=CC=C(C)OC(F)(F)F)cnn1CC
InChIInChI=1S/C24H30F3N7O2/c1-5-11-29-22-19(15-30-33(22)6-2)23(35)31-21-14-20(18-9-12-28-13-10-18)32-34(21)16(3)7-8-17(4)36-24(25,26)27/h5,7-8,11,14-15,18,28H,1,6,9-10,12-13H2,2-4H3,(H,31,35)
InChIKeyVZTJAUXLWZHLOV-UHFFFAOYSA-N
XLogP5.01
TPSA98.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.55
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide?
The IUPAC name of 1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide (CID 123175729) is 1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide.
What is the SMILES notation for 1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide?
The canonical SMILES for 1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide is C=CC=Nc1c(C(=O)Nc2cc(C3CCNCC3)nn2C(C)=CC=C(C)OC(F)(F)F)cnn1CC.
What is the InChIKey of 1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide?
The InChIKey is VZTJAUXLWZHLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7O2/c1-5-11-29-22-19(15-30-33(22)6-2)23(35)31-21-14-20(18-9-12-28-13-10-18)32-34(21)16(3)7-8-17(4)36-24(25,26)27/h5,7-8,11,14-15,18,28H,1,6,9-10,12-13H2,2-4H3,(H,31,35).
What are the key properties of 1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide?
1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide has a molecular weight of 505.55 g/mol, XLogP of 5.01, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-N-[3-piperidin-4-yl-1-[5-(trifluoromethoxy)hexa-2,4-dien-2-yl]pyrazol-5-yl]-5-(prop-2-enylideneamino)pyrazole-4-carboxamide is sourced from PubChem (CID 123175729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).