6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline

C12H12ClN3 — CID 105493778

IUPAC6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline
SMILESClc1ccc2c(c1)C(c1cn[nH]c1)CCN2
InChIInChI=1S/C12H12ClN3/c13-9-1-2-12-11(5-9)10(3-4-14-12)8-6-15-16-7-8/h1-2,5-7,10,14H,3-4H2,(H,15,16)
InChIKeyCVUSIMBKWYQKRG-UHFFFAOYSA-N
MW233.70 g/mol
LogP3.01
Rot. Bonds1

About 6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline

6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline (PubChem CID 105493778) has the molecular formula C12H12ClN3 and a molecular weight of 233.70 g/mol. Its IUPAC name is 6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline.

Molecular Properties

Compound Name6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline
PubChem CID105493778
Molecular FormulaC12H12ClN3
Molecular Weight233.70 g/mol
Exact Mass233.07
IUPAC Name6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline
SMILESClc1ccc2c(c1)C(c1cn[nH]c1)CCN2
InChIInChI=1S/C12H12ClN3/c13-9-1-2-12-11(5-9)10(3-4-14-12)8-6-15-16-7-8/h1-2,5-7,10,14H,3-4H2,(H,15,16)
InChIKeyCVUSIMBKWYQKRG-UHFFFAOYSA-N
XLogP3.01
TPSA40.71 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline?
The IUPAC name of 6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline (CID 105493778) is 6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline.
What is the SMILES notation for 6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline?
The canonical SMILES for 6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline is Clc1ccc2c(c1)C(c1cn[nH]c1)CCN2.
What is the InChIKey of 6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline?
The InChIKey is CVUSIMBKWYQKRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3/c13-9-1-2-12-11(5-9)10(3-4-14-12)8-6-15-16-7-8/h1-2,5-7,10,14H,3-4H2,(H,15,16).
What are the key properties of 6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline?
6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline has a molecular weight of 233.70 g/mol, XLogP of 3.01, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(1H-pyrazol-4-yl)-1,2,3,4-tetrahydroquinoline is sourced from PubChem (CID 105493778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).