2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline

C19H20ClN5O2 — CID 75388756

IUPAC2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline
SMILESCCn1cc(C2CCN(c3cc4ccc(Cl)nc4cc3[N+](=O)[O-])CC2)cn1
InChIInChI=1S/C19H20ClN5O2/c1-2-24-12-15(11-21-24)13-5-7-23(8-6-13)17-9-14-3-4-19(20)22-16(14)10-18(17)25(26)27/h3-4,9-13H,2,5-8H2,1H3
InChIKeyHVIKUVQUCXABDP-UHFFFAOYSA-N
MW385.86 g/mol
LogP4.40
Rot. Bonds4

About 2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline

2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline (PubChem CID 75388756) has the molecular formula C19H20ClN5O2 and a molecular weight of 385.86 g/mol. Its IUPAC name is 2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline.

Molecular Properties

Compound Name2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline
PubChem CID75388756
Molecular FormulaC19H20ClN5O2
Molecular Weight385.86 g/mol
Exact Mass385.13
IUPAC Name2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline
SMILESCCn1cc(C2CCN(c3cc4ccc(Cl)nc4cc3[N+](=O)[O-])CC2)cn1
InChIInChI=1S/C19H20ClN5O2/c1-2-24-12-15(11-21-24)13-5-7-23(8-6-13)17-9-14-3-4-19(20)22-16(14)10-18(17)25(26)27/h3-4,9-13H,2,5-8H2,1H3
InChIKeyHVIKUVQUCXABDP-UHFFFAOYSA-N
XLogP4.40
TPSA77.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.86
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline?
The IUPAC name of 2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline (CID 75388756) is 2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline.
What is the SMILES notation for 2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline?
The canonical SMILES for 2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline is CCn1cc(C2CCN(c3cc4ccc(Cl)nc4cc3[N+](=O)[O-])CC2)cn1.
What is the InChIKey of 2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline?
The InChIKey is HVIKUVQUCXABDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O2/c1-2-24-12-15(11-21-24)13-5-7-23(8-6-13)17-9-14-3-4-19(20)22-16(14)10-18(17)25(26)27/h3-4,9-13H,2,5-8H2,1H3.
What are the key properties of 2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline?
2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline has a molecular weight of 385.86 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-(1-ethylpyrazol-4-yl)piperidin-1-yl]-7-nitroquinoline is sourced from PubChem (CID 75388756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).