7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone

C23H27Cl2N5O3 — CID 162750984

IUPAC7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone
SMILESCC(=O)N1CCCC1.Clc1ccc2c(-c3cn[nH]c3)cc(N3CCCC3)nc2c1Cl.O=CO
InChIInChI=1S/C16H14Cl2N4.C6H11NO.CH2O2/c17-13-4-3-11-12(10-8-19-20-9-10)7-14(21-16(11)15(13)18)22-5-1-2-6-22;1-6(8)7-4-2-3-5-7;2-1-3/h3-4,7-9H,1-2,5-6H2,(H,19,20);2-5H2,1H3;1H,(H,2,3)
InChIKeyPTWXXUNALDAMGV-UHFFFAOYSA-N
MW492.41 g/mol
LogP4.86
Rot. Bonds2

About 7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone

7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone (PubChem CID 162750984) has the molecular formula C23H27Cl2N5O3 and a molecular weight of 492.41 g/mol. Its IUPAC name is 7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone.

Molecular Properties

Compound Name7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone
PubChem CID162750984
Molecular FormulaC23H27Cl2N5O3
Molecular Weight492.41 g/mol
Exact Mass491.15
IUPAC Name7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone
SMILESCC(=O)N1CCCC1.Clc1ccc2c(-c3cn[nH]c3)cc(N3CCCC3)nc2c1Cl.O=CO
InChIInChI=1S/C16H14Cl2N4.C6H11NO.CH2O2/c17-13-4-3-11-12(10-8-19-20-9-10)7-14(21-16(11)15(13)18)22-5-1-2-6-22;1-6(8)7-4-2-3-5-7;2-1-3/h3-4,7-9H,1-2,5-6H2,(H,19,20);2-5H2,1H3;1H,(H,2,3)
InChIKeyPTWXXUNALDAMGV-UHFFFAOYSA-N
XLogP4.86
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.41
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7,8-dichloro-2-piperidin-1-yl-4-(1H-pyrazol-4-yl)quinoline;3-methoxypropanoic acid
CID 162751331
7,8-dichloro-2-(3-heptan-4-ylpyrrolidin-1-yl)-4-(1H-pyrazol-4-yl)quinoline
CID 162750879
(2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 167396137
(2S,4R)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-fluoropyrrolidine-2-carboxylic acid
CID 167396117
methyl 3-[[(2S)-4-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]morpholin-2-yl]methoxy]propanoate
CID 162750347
methyl (2S,4S)-1-[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-4-hydroxypyrrolidine-2-carboxylate
CID 167396110
8-methoxy-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline
CID 162750448
3-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-methylamino]propanoylamino]propanoic acid
CID 162751104
2-[3-[[7,8-dichloro-4-(1H-pyrazol-4-yl)quinolin-2-yl]-ethylamino]-2-methoxypropoxy]acetic acid
CID 162750466
4-chloro-3-(1H-pyrazol-4-yl)benzoic acid
CID 177367869
6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole
CID 170427328
(2S)-1-[6,7-dichloro-3-(1H-pyrazol-4-yl)-1H-indole-2-carbonyl]pyrrolidine-2-carboxylic acid
CID 170427566

Frequently Asked Questions

What is the IUPAC name of 7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone?
The IUPAC name of 7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone (CID 162750984) is 7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone.
What is the SMILES notation for 7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone?
The canonical SMILES for 7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone is CC(=O)N1CCCC1.Clc1ccc2c(-c3cn[nH]c3)cc(N3CCCC3)nc2c1Cl.O=CO.
What is the InChIKey of 7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone?
The InChIKey is PTWXXUNALDAMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N4.C6H11NO.CH2O2/c17-13-4-3-11-12(10-8-19-20-9-10)7-14(21-16(11)15(13)18)22-5-1-2-6-22;1-6(8)7-4-2-3-5-7;2-1-3/h3-4,7-9H,1-2,5-6H2,(H,19,20);2-5H2,1H3;1H,(H,2,3).
What are the key properties of 7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone?
7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone has a molecular weight of 492.41 g/mol, XLogP of 4.86, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dichloro-4-(1H-pyrazol-4-yl)-2-pyrrolidin-1-ylquinoline;formic acid;1-pyrrolidin-1-ylethanone is sourced from PubChem (CID 162750984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).