(Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal

C19H19ClF3N5O2 — CID 138484363

IUPAC(Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal
SMILESCN/N=C\C(=C(\Cl)C=O)N1CCc2c(c(=O)[nH]n2Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C19H19ClF3N5O2/c1-24-25-8-17(15(20)11-29)27-7-6-16-13(10-27)18(30)26-28(16)9-12-4-2-3-5-14(12)19(21,22)23/h2-5,8,11,24H,6-7,9-10H2,1H3,(H,26,30)/b17-15-,25-8-
InChIKeyRRHBXXSRCQDCAP-PEPDLLBJSA-N
MW441.84 g/mol
LogP2.46
Rot. Bonds6

About (Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal

(Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal (PubChem CID 138484363) has the molecular formula C19H19ClF3N5O2 and a molecular weight of 441.84 g/mol. Its IUPAC name is (Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal.

Molecular Properties

Compound Name(Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal
PubChem CID138484363
Molecular FormulaC19H19ClF3N5O2
Molecular Weight441.84 g/mol
Exact Mass441.12
IUPAC Name(Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal
SMILESCN/N=C\C(=C(\Cl)C=O)N1CCc2c(c(=O)[nH]n2Cc2ccccc2C(F)(F)F)C1
InChIInChI=1S/C19H19ClF3N5O2/c1-24-25-8-17(15(20)11-29)27-7-6-16-13(10-27)18(30)26-28(16)9-12-4-2-3-5-14(12)19(21,22)23/h2-5,8,11,24H,6-7,9-10H2,1H3,(H,26,30)/b17-15-,25-8-
InChIKeyRRHBXXSRCQDCAP-PEPDLLBJSA-N
XLogP2.46
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.84
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal?
The IUPAC name of (Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal (CID 138484363) is (Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal.
What is the SMILES notation for (Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal?
The canonical SMILES for (Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal is CN/N=C\C(=C(\Cl)C=O)N1CCc2c(c(=O)[nH]n2Cc2ccccc2C(F)(F)F)C1.
What is the InChIKey of (Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal?
The InChIKey is RRHBXXSRCQDCAP-PEPDLLBJSA-N. The full InChI is InChI=1S/C19H19ClF3N5O2/c1-24-25-8-17(15(20)11-29)27-7-6-16-13(10-27)18(30)26-28(16)9-12-4-2-3-5-14(12)19(21,22)23/h2-5,8,11,24H,6-7,9-10H2,1H3,(H,26,30)/b17-15-,25-8-.
What are the key properties of (Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal?
(Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal has a molecular weight of 441.84 g/mol, XLogP of 2.46, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z,4Z)-2-chloro-4-(methylhydrazinylidene)-3-[3-oxo-1-[[2-(trifluoromethyl)phenyl]methyl]-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]but-2-enal is sourced from PubChem (CID 138484363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).