4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile

C22H22ClN5 — CID 175265520

IUPAC4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile
SMILES[H]/N=C(\CCC)c1ccc(Cn2nc(C)c(-c3ccc(C#N)c(Cl)c3)c2C)cn1
InChIInChI=1S/C22H22ClN5/c1-4-5-20(25)21-9-6-16(12-26-21)13-28-15(3)22(14(2)27-28)17-7-8-18(11-24)19(23)10-17/h6-10,12,25H,4-5,13H2,1-3H3/b25-20+
InChIKeyCAQTWXIQSPEGKU-LKUDQCMESA-N
MW391.91 g/mol
LogP5.30
Rot. Bonds6

About 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile

4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile (PubChem CID 175265520) has the molecular formula C22H22ClN5 and a molecular weight of 391.91 g/mol. Its IUPAC name is 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile
PubChem CID175265520
Molecular FormulaC22H22ClN5
Molecular Weight391.91 g/mol
Exact Mass391.16
IUPAC Name4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile
SMILES[H]/N=C(\CCC)c1ccc(Cn2nc(C)c(-c3ccc(C#N)c(Cl)c3)c2C)cn1
InChIInChI=1S/C22H22ClN5/c1-4-5-20(25)21-9-6-16(12-26-21)13-28-15(3)22(14(2)27-28)17-7-8-18(11-24)19(23)10-17/h6-10,12,25H,4-5,13H2,1-3H3/b25-20+
InChIKeyCAQTWXIQSPEGKU-LKUDQCMESA-N
XLogP5.30
TPSA78.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.91
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

[4-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]phenyl]carbamic acid
CID 68507122
2-chloro-4-[1-[(2-chloro-4-methylphenyl)methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143769975
2-chloro-4-[1-[[4-(1,1-dihydroxy-1,2-thiazolidin-2-yl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 68505374
2-[[4-(3-chloro-4-cyanophenyl)-3,5-dimethylpyrazol-1-yl]methyl]-1,3-thiazole-4-carbonyl chloride
CID 87476758
butane;4-[3,5-dimethyl-1-[(6-methyl-3-pyridinyl)methyl]pyrazol-4-yl]-2-hydroxybenzonitrile;fluoro formate
CID 143769920
butane;2-chloro-4-[3,5-dimethyl-1-[(2Z)-2-(methylideneamino)penta-2,4-dienyl]pyrazol-4-yl]benzonitrile
CID 143770032
2-chloro-4-[1-[[5-[(2E)-2-ethenylpenta-2,4-dienoxy]-2-pyridinyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770010
2-chloro-4-[1-[(2E,4Z)-2-ethenylhexa-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770009
2-chloro-4-[1-[(2Z)-2-ethenyl-3-(2-hydroxypropan-2-yl)penta-2,4-dienyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143770026
4-[1-[(4-aminophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chloroaniline
CID 89058450
4-[3,5-dimethyl-1-(pyrazin-2-ylmethyl)pyrazol-4-yl]-2-methylbenzonitrile
CID 70879459
4-[1-[[4-(1-hydroxyethenyl)phenyl]methyl]-3,5-dimethylpyrazol-4-yl]benzonitrile
CID 143769944

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile (CID 175265520) is 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile is [H]/N=C(\CCC)c1ccc(Cn2nc(C)c(-c3ccc(C#N)c(Cl)c3)c2C)cn1.
What is the InChIKey of 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile?
The InChIKey is CAQTWXIQSPEGKU-LKUDQCMESA-N. The full InChI is InChI=1S/C22H22ClN5/c1-4-5-20(25)21-9-6-16(12-26-21)13-28-15(3)22(14(2)27-28)17-7-8-18(11-24)19(23)10-17/h6-10,12,25H,4-5,13H2,1-3H3/b25-20+.
What are the key properties of 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile?
4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile has a molecular weight of 391.91 g/mol, XLogP of 5.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(6-butanimidoyl-3-pyridinyl)methyl]-3,5-dimethylpyrazol-4-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 175265520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).