10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one

C21H18ClF2N7O — CID 157294266

IUPAC10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one
SMILESCC(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(Cl)cc2-c2cc(=O)c(-c3ncn[nH]3)cn21
InChIInChI=1S/C21H18ClF2N7O/c1-11(2)30-8-12-3-14(13-6-27-29(7-13)21(23)24)17(22)4-15(12)18-5-19(32)16(9-31(18)30)20-25-10-26-28-20/h3-7,9-11,21H,8H2,1-2H3,(H,25,26,28)
InChIKeyIDJKUYHLPLOOHS-UHFFFAOYSA-N
MW457.87 g/mol
LogP4.07
Rot. Bonds4

About 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one

10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one (PubChem CID 157294266) has the molecular formula C21H18ClF2N7O and a molecular weight of 457.87 g/mol. Its IUPAC name is 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one.

Molecular Properties

Compound Name10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one
PubChem CID157294266
Molecular FormulaC21H18ClF2N7O
Molecular Weight457.87 g/mol
Exact Mass457.12
IUPAC Name10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one
SMILESCC(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(Cl)cc2-c2cc(=O)c(-c3ncn[nH]3)cn21
InChIInChI=1S/C21H18ClF2N7O/c1-11(2)30-8-12-3-14(13-6-27-29(7-13)21(23)24)17(22)4-15(12)18-5-19(32)16(9-31(18)30)20-25-10-26-28-20/h3-7,9-11,21H,8H2,1-2H3,(H,25,26,28)
InChIKeyIDJKUYHLPLOOHS-UHFFFAOYSA-N
XLogP4.07
TPSA84.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.87
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one?
The IUPAC name of 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one (CID 157294266) is 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one.
What is the SMILES notation for 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one?
The canonical SMILES for 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one is CC(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(Cl)cc2-c2cc(=O)c(-c3ncn[nH]3)cn21.
What is the InChIKey of 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one?
The InChIKey is IDJKUYHLPLOOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2N7O/c1-11(2)30-8-12-3-14(13-6-27-29(7-13)21(23)24)17(22)4-15(12)18-5-19(32)16(9-31(18)30)20-25-10-26-28-20/h3-7,9-11,21H,8H2,1-2H3,(H,25,26,28).
What are the key properties of 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one?
10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one has a molecular weight of 457.87 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(1H-1,2,4-triazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one is sourced from PubChem (CID 157294266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).