4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one

C17H16ClN7O — CID 166176019

IUPAC4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one
SMILESCn1ncc(-c2c(-c3ccc4c(c3)C(CN)N=NC4=O)cnn2C)c1Cl
InChIInChI=1S/C17H16ClN7O/c1-24-15(13-8-21-25(2)16(13)18)12(7-20-24)9-3-4-10-11(5-9)14(6-19)22-23-17(10)26/h3-5,7-8,14H,6,19H2,1-2H3
InChIKeyWLVLDHWRBXVTAV-UHFFFAOYSA-N
MW369.82 g/mol
LogP2.75
Rot. Bonds3

About 4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one

4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one (PubChem CID 166176019) has the molecular formula C17H16ClN7O and a molecular weight of 369.82 g/mol. Its IUPAC name is 4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one.

Molecular Properties

Compound Name4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one
PubChem CID166176019
Molecular FormulaC17H16ClN7O
Molecular Weight369.82 g/mol
Exact Mass369.11
IUPAC Name4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one
SMILESCn1ncc(-c2c(-c3ccc4c(c3)C(CN)N=NC4=O)cnn2C)c1Cl
InChIInChI=1S/C17H16ClN7O/c1-24-15(13-8-21-25(2)16(13)18)12(7-20-24)9-3-4-10-11(5-9)14(6-19)22-23-17(10)26/h3-5,7-8,14H,6,19H2,1-2H3
InChIKeyWLVLDHWRBXVTAV-UHFFFAOYSA-N
XLogP2.75
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.82
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one?
The IUPAC name of 4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one (CID 166176019) is 4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one.
What is the SMILES notation for 4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one?
The canonical SMILES for 4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one is Cn1ncc(-c2c(-c3ccc4c(c3)C(CN)N=NC4=O)cnn2C)c1Cl.
What is the InChIKey of 4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one?
The InChIKey is WLVLDHWRBXVTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClN7O/c1-24-15(13-8-21-25(2)16(13)18)12(7-20-24)9-3-4-10-11(5-9)14(6-19)22-23-17(10)26/h3-5,7-8,14H,6,19H2,1-2H3.
What are the key properties of 4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one?
4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one has a molecular weight of 369.82 g/mol, XLogP of 2.75, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-6-[5-(5-chloro-1-methylpyrazol-4-yl)-1-methylpyrazol-4-yl]-4H-phthalazin-1-one is sourced from PubChem (CID 166176019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).