2-chloro-6-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

C23H18ClN5O — CID 135355539

IUPAC2-chloro-6-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCCc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C23H18ClN5O/c1-3-17-8-7-15(11-26-17)18-9-23(30)28(2)14-20(18)16-12-27-29(13-16)22-6-4-5-21(24)19(22)10-25/h4-9,11-14H,3H2,1-2H3
InChIKeyDEWQGAQNABGJKV-UHFFFAOYSA-N
MW415.88 g/mol
LogP4.39
Rot. Bonds4

About 2-chloro-6-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile

2-chloro-6-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (PubChem CID 135355539) has the molecular formula C23H18ClN5O and a molecular weight of 415.88 g/mol. Its IUPAC name is 2-chloro-6-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name2-chloro-6-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
PubChem CID135355539
Molecular FormulaC23H18ClN5O
Molecular Weight415.88 g/mol
Exact Mass415.12
IUPAC Name2-chloro-6-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile
SMILESCCc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1
InChIInChI=1S/C23H18ClN5O/c1-3-17-8-7-15(11-26-17)18-9-23(30)28(2)14-20(18)16-12-27-29(13-16)22-6-4-5-21(24)19(22)10-25/h4-9,11-14H,3H2,1-2H3
InChIKeyDEWQGAQNABGJKV-UHFFFAOYSA-N
XLogP4.39
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.88
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Related Compounds

2-chloranyl-4-[[4-(1-methylpyrazol-4-yl)-2-oxidanylidene-1H-quinolin-6-yl]amino]pyridine-3-carbonitrile
CID 162368330
1-[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]-N-methyl-N-(pyridin-3-ylmethyl)methanamine
CID 16192055
2-chloro-4-[N-ethyl-2-methyl-5-(2-methylpyrazol-3-yl)anilino]benzonitrile
CID 155561021
1-[1-[(6-chloropyridin-3-yl)methyl]-3-[3-(trifluoromethyl)phenyl]-6,7-dihydro-4H-pyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 71533029
US10617680, Example 375
CID 135355322
US10617680, Example 372
CID 135355357
US10617680, Example 370
CID 135355398
US10617680, Example 378
CID 135355415
US10617680, Example 374
CID 135355426
US10617680, Example 367
CID 135355538
US10617680, Example 275
CID 135355591
US10617680, Example 368
CID 135355647

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 2-chloro-6-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile (CID 135355539) is 2-chloro-6-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 2-chloro-6-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 2-chloro-6-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is CCc1ccc(-c2cc(=O)n(C)cc2-c2cnn(-c3cccc(Cl)c3C#N)c2)cn1.
What is the InChIKey of 2-chloro-6-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
The InChIKey is DEWQGAQNABGJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O/c1-3-17-8-7-15(11-26-17)18-9-23(30)28(2)14-20(18)16-12-27-29(13-16)22-6-4-5-21(24)19(22)10-25/h4-9,11-14H,3H2,1-2H3.
What are the key properties of 2-chloro-6-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile?
2-chloro-6-[4-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile has a molecular weight of 415.88 g/mol, XLogP of 4.39, 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-[4-(6-ethyl-3-pyridinyl)-1-methyl-6-oxo-3-pyridinyl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 135355539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).