N,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide

C20H21ClF2N8O — CID 146440058

IUPACN,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide
SMILESCC(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(Cl)cc2-c2cc(=O)c(/C(=N/N)NN)cn21
InChIInChI=1S/C20H21ClF2N8O/c1-10(2)30-8-11-3-13(12-6-26-29(7-12)20(22)23)16(21)4-14(11)17-5-18(32)15(9-31(17)30)19(27-24)28-25/h3-7,9-10,20H,8,24-25H2,1-2H3,(H,27,28)
InChIKeyPCUJUUMYUFFYCU-UHFFFAOYSA-N
MW462.89 g/mol
LogP2.37
Rot. Bonds4

About N,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide

N,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide (PubChem CID 146440058) has the molecular formula C20H21ClF2N8O and a molecular weight of 462.89 g/mol. Its IUPAC name is N,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide
PubChem CID146440058
Molecular FormulaC20H21ClF2N8O
Molecular Weight462.89 g/mol
Exact Mass462.15
IUPAC NameN,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide
SMILESCC(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(Cl)cc2-c2cc(=O)c(/C(=N/N)NN)cn21
InChIInChI=1S/C20H21ClF2N8O/c1-10(2)30-8-11-3-13(12-6-26-29(7-12)20(22)23)16(21)4-14(11)17-5-18(32)15(9-31(17)30)19(27-24)28-25/h3-7,9-10,20H,8,24-25H2,1-2H3,(H,27,28)
InChIKeyPCUJUUMYUFFYCU-UHFFFAOYSA-N
XLogP2.37
TPSA119.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.89
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide?
The IUPAC name of N,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide (CID 146440058) is N,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide.
What is the SMILES notation for N,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide?
The canonical SMILES for N,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide is CC(C)N1Cc2cc(-c3cnn(C(F)F)c3)c(Cl)cc2-c2cc(=O)c(/C(=N/N)NN)cn21.
What is the InChIKey of N,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide?
The InChIKey is PCUJUUMYUFFYCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClF2N8O/c1-10(2)30-8-11-3-13(12-6-26-29(7-12)20(22)23)16(21)4-14(11)17-5-18(32)15(9-31(17)30)19(27-24)28-25/h3-7,9-10,20H,8,24-25H2,1-2H3,(H,27,28).
What are the key properties of N,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide?
N,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide has a molecular weight of 462.89 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-10-chloro-9-[1-(difluoromethyl)pyrazol-4-yl]-2-oxo-6-propan-2-yl-7H-pyrido[2,1-a]phthalazine-3-carboximidamide is sourced from PubChem (CID 146440058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).