3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one

C20H20ClN7O — CID 59561311

IUPAC3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=N\c2c(NCCCn3ccnc3)nn3ccccc23)C(N)=C(Cl)C1=O
InChIInChI=1S/C20H20ClN7O/c1-13-11-14(17(22)16(21)19(13)29)25-18-15-5-2-3-9-28(15)26-20(18)24-6-4-8-27-10-7-23-12-27/h2-3,5,7,9-12H,4,6,8,22H2,1H3,(H,24,26)/b25-14+
InChIKeyORFLDVINVIBFLU-AFUMVMLFSA-N
MW409.88 g/mol
LogP3.04
Rot. Bonds6

About 3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one

3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one (PubChem CID 59561311) has the molecular formula C20H20ClN7O and a molecular weight of 409.88 g/mol. Its IUPAC name is 3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one
PubChem CID59561311
Molecular FormulaC20H20ClN7O
Molecular Weight409.88 g/mol
Exact Mass409.14
IUPAC Name3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one
SMILESCC1=C/C(=N\c2c(NCCCn3ccnc3)nn3ccccc23)C(N)=C(Cl)C1=O
InChIInChI=1S/C20H20ClN7O/c1-13-11-14(17(22)16(21)19(13)29)25-18-15-5-2-3-9-28(15)26-20(18)24-6-4-8-27-10-7-23-12-27/h2-3,5,7,9-12H,4,6,8,22H2,1H3,(H,24,26)/b25-14+
InChIKeyORFLDVINVIBFLU-AFUMVMLFSA-N
XLogP3.04
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one?
The IUPAC name of 3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one (CID 59561311) is 3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one.
What is the SMILES notation for 3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one?
The canonical SMILES for 3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one is CC1=C/C(=N\c2c(NCCCn3ccnc3)nn3ccccc23)C(N)=C(Cl)C1=O.
What is the InChIKey of 3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one?
The InChIKey is ORFLDVINVIBFLU-AFUMVMLFSA-N. The full InChI is InChI=1S/C20H20ClN7O/c1-13-11-14(17(22)16(21)19(13)29)25-18-15-5-2-3-9-28(15)26-20(18)24-6-4-8-27-10-7-23-12-27/h2-3,5,7,9-12H,4,6,8,22H2,1H3,(H,24,26)/b25-14+.
What are the key properties of 3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one?
3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one has a molecular weight of 409.88 g/mol, XLogP of 3.04, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-chloro-4-[2-(3-imidazol-1-ylpropylamino)pyrazolo[1,5-a]pyridin-3-yl]imino-6-methylcyclohexa-2,5-dien-1-one is sourced from PubChem (CID 59561311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).