7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine

C20H13ClF3N5 — CID 135620504

IUPAC7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine
SMILESFC(F)(F)c1ccc(-c2[nH]ncc2/C=N/Nc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C20H13ClF3N5/c21-15-5-6-16-17(7-8-25-18(16)9-15)28-26-10-13-11-27-29-19(13)12-1-3-14(4-2-12)20(22,23)24/h1-11H,(H,25,28)(H,27,29)/b26-10+
InChIKeyHVASBROHJZFLKC-NSKAYECMSA-N
MW415.81 g/mol
LogP5.74
Rot. Bonds4

About 7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine

7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine (PubChem CID 135620504) has the molecular formula C20H13ClF3N5 and a molecular weight of 415.81 g/mol. Its IUPAC name is 7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine
PubChem CID135620504
Molecular FormulaC20H13ClF3N5
Molecular Weight415.81 g/mol
Exact Mass415.08
IUPAC Name7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine
SMILESFC(F)(F)c1ccc(-c2[nH]ncc2/C=N/Nc2ccnc3cc(Cl)ccc23)cc1
InChIInChI=1S/C20H13ClF3N5/c21-15-5-6-16-17(7-8-25-18(16)9-15)28-26-10-13-11-27-29-19(13)12-1-3-14(4-2-12)20(22,23)24/h1-11H,(H,25,28)(H,27,29)/b26-10+
InChIKeyHVASBROHJZFLKC-NSKAYECMSA-N
XLogP5.74
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500415.81
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_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 7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine?
The IUPAC name of 7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine (CID 135620504) is 7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine?
The canonical SMILES for 7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine is FC(F)(F)c1ccc(-c2[nH]ncc2/C=N/Nc2ccnc3cc(Cl)ccc23)cc1.
What is the InChIKey of 7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine?
The InChIKey is HVASBROHJZFLKC-NSKAYECMSA-N. The full InChI is InChI=1S/C20H13ClF3N5/c21-15-5-6-16-17(7-8-25-18(16)9-15)28-26-10-13-11-27-29-19(13)12-1-3-14(4-2-12)20(22,23)24/h1-11H,(H,25,28)(H,27,29)/b26-10+.
What are the key properties of 7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine?
7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine has a molecular weight of 415.81 g/mol, XLogP of 5.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[(E)-[5-[4-(trifluoromethyl)phenyl]-1H-pyrazol-4-yl]methylideneamino]quinolin-4-amine is sourced from PubChem (CID 135620504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).