7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide

C20H15ClF3N3O2 — CID 19001397

IUPAC7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide
SMILESC=CC12COc3cc(Cl)ccc3C1=NN(C(=O)Nc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C20H15ClF3N3O2/c1-2-19-10-27(18(28)25-14-6-3-12(4-7-14)20(22,23)24)26-17(19)15-8-5-13(21)9-16(15)29-11-19/h2-9H,1,10-11H2,(H,25,28)
InChIKeyKIPKHUSHADOVHD-UHFFFAOYSA-N
MW421.81 g/mol
LogP5.18
Rot. Bonds2

About 7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide

7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide (PubChem CID 19001397) has the molecular formula C20H15ClF3N3O2 and a molecular weight of 421.81 g/mol. Its IUPAC name is 7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide.

Molecular Properties

Compound Name7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide
PubChem CID19001397
Molecular FormulaC20H15ClF3N3O2
Molecular Weight421.81 g/mol
Exact Mass421.08
IUPAC Name7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide
SMILESC=CC12COc3cc(Cl)ccc3C1=NN(C(=O)Nc1ccc(C(F)(F)F)cc1)C2
InChIInChI=1S/C20H15ClF3N3O2/c1-2-19-10-27(18(28)25-14-6-3-12(4-7-14)20(22,23)24)26-17(19)15-8-5-13(21)9-16(15)29-11-19/h2-9H,1,10-11H2,(H,25,28)
InChIKeyKIPKHUSHADOVHD-UHFFFAOYSA-N
XLogP5.18
TPSA53.93 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.81
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide?
The IUPAC name of 7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide (CID 19001397) is 7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide.
What is the SMILES notation for 7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide?
The canonical SMILES for 7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide is C=CC12COc3cc(Cl)ccc3C1=NN(C(=O)Nc1ccc(C(F)(F)F)cc1)C2.
What is the InChIKey of 7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide?
The InChIKey is KIPKHUSHADOVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClF3N3O2/c1-2-19-10-27(18(28)25-14-6-3-12(4-7-14)20(22,23)24)26-17(19)15-8-5-13(21)9-16(15)29-11-19/h2-9H,1,10-11H2,(H,25,28).
What are the key properties of 7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide?
7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide has a molecular weight of 421.81 g/mol, XLogP of 5.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-3a-ethenyl-N-[4-(trifluoromethyl)phenyl]-3,4-dihydrochromeno[4,3-c]pyrazole-2-carboxamide is sourced from PubChem (CID 19001397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).