5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide

C25H21ClN6O3 — CID 130286568

IUPAC5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide
SMILESCc1cc(Oc2cccc(-c3ccnnc3)c2C#N)c(Cl)cc1C(=O)NCc1c(C)n(C)[nH]c1=O
InChIInChI=1S/C25H21ClN6O3/c1-14-9-23(35-22-6-4-5-17(19(22)11-27)16-7-8-29-30-12-16)21(26)10-18(14)24(33)28-13-20-15(2)32(3)31-25(20)34/h4-10,12H,13H2,1-3H3,(H,28,33)(H,31,34)
InChIKeyIGSDNLQNRPOOLB-UHFFFAOYSA-N
MW488.94 g/mol
LogP4.03
Rot. Bonds6

About 5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide

5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide (PubChem CID 130286568) has the molecular formula C25H21ClN6O3 and a molecular weight of 488.94 g/mol. Its IUPAC name is 5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide.

Molecular Properties

Compound Name5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide
PubChem CID130286568
Molecular FormulaC25H21ClN6O3
Molecular Weight488.94 g/mol
Exact Mass488.14
IUPAC Name5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide
SMILESCc1cc(Oc2cccc(-c3ccnnc3)c2C#N)c(Cl)cc1C(=O)NCc1c(C)n(C)[nH]c1=O
InChIInChI=1S/C25H21ClN6O3/c1-14-9-23(35-22-6-4-5-17(19(22)11-27)16-7-8-29-30-12-16)21(26)10-18(14)24(33)28-13-20-15(2)32(3)31-25(20)34/h4-10,12H,13H2,1-3H3,(H,28,33)(H,31,34)
InChIKeyIGSDNLQNRPOOLB-UHFFFAOYSA-N
XLogP4.03
TPSA125.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.94
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)benzoic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethyloxan-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile;2,2,6,6-tetramethyloxan-4-amine
CID 157104094
3-(7-chloroquinolin-4-yl)oxy-2-methyl-N-(pyridazin-4-ylmethyl)benzamide
CID 155779160
2-(2-amino-4-pyridinyl)-6-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]benzonitrile;2-[4-[3-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-2-cyanophenyl]pyrazol-1-yl]acetic acid;2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-(methylaminomethyl)benzonitrile;bis(2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyridazin-4-ylbenzonitrile)
CID 159960093
3-chloro-4-[2-cyano-3-[1-[2-(dimethylamino)-2-oxoethyl]pyrazol-4-yl]phenoxy]-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 123404581
5-chloro-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-[ethyl-[1-[2-(3-methoxyphenyl)ethyl]piperidin-4-yl]amino]-2-methylbenzamide
CID 90469329
2-[2-chloro-4-[2-(2,2,6,6-tetramethylpiperidin-4-yl)acetyl]phenoxy]-6-pyrimidin-5-ylbenzonitrile
CID 159133883
4-[3-(5-amino-3-pyridinyl)-2-cyanophenoxy]-3-chloro-N-(2,2,6,6-tetramethylpiperidin-4-yl)benzamide
CID 67678986
N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-3-(ethylamino)-2,5-dimethylbenzamide;N-methyl-N-(pyridin-3-ylmethyl)cyclohexanamine
CID 144778414
4-chloro-5-(4,6-dicyano-3-pyridinyl)-2-(3-hydroxypropoxy)-N-[(2-methoxy-6-methylphenyl)methyl]benzamide
CID 91390305
N-[(3,5-dichloro-4-pyridinyl)methyl]-2-methyl-3-(7-methylquinolin-4-yl)oxybenzamide
CID 167638002
4-(3-chloro-2-cyanophenoxy)-3-methylbenzoic acid
CID 107672821
2-(3-chloro-2-cyanophenoxy)-4-methylbenzoic acid
CID 62496708

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide?
The IUPAC name of 5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide (CID 130286568) is 5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide.
What is the SMILES notation for 5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide?
The canonical SMILES for 5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide is Cc1cc(Oc2cccc(-c3ccnnc3)c2C#N)c(Cl)cc1C(=O)NCc1c(C)n(C)[nH]c1=O.
What is the InChIKey of 5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide?
The InChIKey is IGSDNLQNRPOOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21ClN6O3/c1-14-9-23(35-22-6-4-5-17(19(22)11-27)16-7-8-29-30-12-16)21(26)10-18(14)24(33)28-13-20-15(2)32(3)31-25(20)34/h4-10,12H,13H2,1-3H3,(H,28,33)(H,31,34).
What are the key properties of 5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide?
5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide has a molecular weight of 488.94 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2-cyano-3-pyridazin-4-ylphenoxy)-N-[(2,3-dimethyl-5-oxo-1H-pyrazol-4-yl)methyl]-2-methylbenzamide is sourced from PubChem (CID 130286568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).