3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide

C25H27ClN6O2 — CID 123527830

IUPAC3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide
SMILESCCC=CC(NC(=O)Nc1cnn(-c2cccc(C(=O)Nc3ccc(C)nc3C)c2)c1)=C(C)Cl
InChIInChI=1S/C25H27ClN6O2/c1-5-6-10-22(17(3)26)31-25(34)29-20-14-27-32(15-20)21-9-7-8-19(13-21)24(33)30-23-12-11-16(2)28-18(23)4/h6-15H,5H2,1-4H3,(H,30,33)(H2,29,31,34)
InChIKeyVUFWHWYCBOMYLO-UHFFFAOYSA-N
MW478.98 g/mol
LogP5.69
Rot. Bonds7

About 3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide

3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide (PubChem CID 123527830) has the molecular formula C25H27ClN6O2 and a molecular weight of 478.98 g/mol. Its IUPAC name is 3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide.

Molecular Properties

Compound Name3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide
PubChem CID123527830
Molecular FormulaC25H27ClN6O2
Molecular Weight478.98 g/mol
Exact Mass478.19
IUPAC Name3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide
SMILESCCC=CC(NC(=O)Nc1cnn(-c2cccc(C(=O)Nc3ccc(C)nc3C)c2)c1)=C(C)Cl
InChIInChI=1S/C25H27ClN6O2/c1-5-6-10-22(17(3)26)31-25(34)29-20-14-27-32(15-20)21-9-7-8-19(13-21)24(33)30-23-12-11-16(2)28-18(23)4/h6-15H,5H2,1-4H3,(H,30,33)(H2,29,31,34)
InChIKeyVUFWHWYCBOMYLO-UHFFFAOYSA-N
XLogP5.69
TPSA100.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.98
LogP ≤ 55.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide?
The IUPAC name of 3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide (CID 123527830) is 3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide.
What is the SMILES notation for 3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide?
The canonical SMILES for 3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide is CCC=CC(NC(=O)Nc1cnn(-c2cccc(C(=O)Nc3ccc(C)nc3C)c2)c1)=C(C)Cl.
What is the InChIKey of 3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide?
The InChIKey is VUFWHWYCBOMYLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O2/c1-5-6-10-22(17(3)26)31-25(34)29-20-14-27-32(15-20)21-9-7-8-19(13-21)24(33)30-23-12-11-16(2)28-18(23)4/h6-15H,5H2,1-4H3,(H,30,33)(H2,29,31,34).
What are the key properties of 3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide?
3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide has a molecular weight of 478.98 g/mol, XLogP of 5.69, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorohepta-2,4-dien-3-ylcarbamoylamino)pyrazol-1-yl]-N-(2,6-dimethyl-3-pyridinyl)benzamide is sourced from PubChem (CID 123527830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).