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

C20H17ClF2N8O — CID 146440138

IUPAC10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one
SMILESCC(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(Cl)cc2-c2cc(=O)c(-c3nn[nH]n3)cn21
InChIInChI=1S/C20H17ClF2N8O/c1-10(2)30-8-11-3-13(12-6-24-29(7-12)20(22)23)16(21)4-14(11)17-5-18(32)15(9-31(17)30)19-25-27-28-26-19/h3-7,9-10,20H,8H2,1-2H3,(H,25,26,27,28)
InChIKeyHEMZVUMSNQEPRG-UHFFFAOYSA-N
MW458.86 g/mol
LogP3.47
Rot. Bonds4

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

10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one (PubChem CID 146440138) has the molecular formula C20H17ClF2N8O and a molecular weight of 458.86 g/mol. Its IUPAC name is 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-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-(2H-tetrazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one
PubChem CID146440138
Molecular FormulaC20H17ClF2N8O
Molecular Weight458.86 g/mol
Exact Mass458.12
IUPAC Name10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one
SMILESCC(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(Cl)cc2-c2cc(=O)c(-c3nn[nH]n3)cn21
InChIInChI=1S/C20H17ClF2N8O/c1-10(2)30-8-11-3-13(12-6-24-29(7-12)20(22)23)16(21)4-14(11)17-5-18(32)15(9-31(17)30)19-25-27-28-26-19/h3-7,9-10,20H,8H2,1-2H3,(H,25,26,27,28)
InChIKeyHEMZVUMSNQEPRG-UHFFFAOYSA-N
XLogP3.47
TPSA97.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.86
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-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-(2H-tetrazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one (CID 146440138) is 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-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-(2H-tetrazol-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-(2H-tetrazol-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(-c3nn[nH]n3)cn21.
What is the InChIKey of 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one?
The InChIKey is HEMZVUMSNQEPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N8O/c1-10(2)30-8-11-3-13(12-6-24-29(7-12)20(22)23)16(21)4-14(11)17-5-18(32)15(9-31(17)30)19-25-27-28-26-19/h3-7,9-10,20H,8H2,1-2H3,(H,25,26,27,28).
What are the key properties of 10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one?
10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-6-propan-2-yl-3-(2H-tetrazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one has a molecular weight of 458.86 g/mol, XLogP of 3.47, 4 rotatable bonds, 1 hydrogen bond donors, and 8 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-(2H-tetrazol-5-yl)-7H-pyrido[2,1-a]phthalazin-2-one is sourced from PubChem (CID 146440138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).