4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide

C25H25ClN6O3S — CID 59627400

IUPAC4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide
SMILESCn1nccc1-c1nnc(N2CCC(NC(=O)c3ccc(Cl)cc3S(C)(=O)=O)CC2)c2ccccc12
InChIInChI=1S/C25H25ClN6O3S/c1-31-21(9-12-27-31)23-18-5-3-4-6-19(18)24(30-29-23)32-13-10-17(11-14-32)28-25(33)20-8-7-16(26)15-22(20)36(2,34)35/h3-9,12,15,17H,10-11,13-14H2,1-2H3,(H,28,33)
InChIKeyVPQCZSZUKDOUSF-UHFFFAOYSA-N
MW525.03 g/mol
LogP3.49
Rot. Bonds5

About 4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide

4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide (PubChem CID 59627400) has the molecular formula C25H25ClN6O3S and a molecular weight of 525.03 g/mol. Its IUPAC name is 4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide
PubChem CID59627400
Molecular FormulaC25H25ClN6O3S
Molecular Weight525.03 g/mol
Exact Mass524.14
IUPAC Name4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide
SMILESCn1nccc1-c1nnc(N2CCC(NC(=O)c3ccc(Cl)cc3S(C)(=O)=O)CC2)c2ccccc12
InChIInChI=1S/C25H25ClN6O3S/c1-31-21(9-12-27-31)23-18-5-3-4-6-19(18)24(30-29-23)32-13-10-17(11-14-32)28-25(33)20-8-7-16(26)15-22(20)36(2,34)35/h3-9,12,15,17H,10-11,13-14H2,1-2H3,(H,28,33)
InChIKeyVPQCZSZUKDOUSF-UHFFFAOYSA-N
XLogP3.49
TPSA110.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.03
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide?
The IUPAC name of 4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide (CID 59627400) is 4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide.
What is the SMILES notation for 4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide?
The canonical SMILES for 4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide is Cn1nccc1-c1nnc(N2CCC(NC(=O)c3ccc(Cl)cc3S(C)(=O)=O)CC2)c2ccccc12.
What is the InChIKey of 4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide?
The InChIKey is VPQCZSZUKDOUSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN6O3S/c1-31-21(9-12-27-31)23-18-5-3-4-6-19(18)24(30-29-23)32-13-10-17(11-14-32)28-25(33)20-8-7-16(26)15-22(20)36(2,34)35/h3-9,12,15,17H,10-11,13-14H2,1-2H3,(H,28,33).
What are the key properties of 4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide?
4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide has a molecular weight of 525.03 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[1-[4-(2-methylpyrazol-3-yl)phthalazin-1-yl]piperidin-4-yl]-2-methylsulfonylbenzamide is sourced from PubChem (CID 59627400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).