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5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine

C21H21Cl2N9 — CID 58179911

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCCNCC3)c2)cc1-c1nnnn1-c1cccc(Cl)c1Cl
InChIInChI=1S/C21H21Cl2N9/c22-17-4-1-5-18(19(17)23)32-21(28-29-30-32)16-9-13(10-26-20(16)24)14-11-27-31(12-14)15-3-2-7-25-8-6-15/h1,4-5,9-12,15,25H,2-3,6-8H2,(H2,24,26)
InChIKeyXVNAFKMPCBEYQH-UHFFFAOYSA-N
MW470.37 g/mol
LogP3.79
Rot. Bonds4

About 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine

5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine (PubChem CID 58179911) has the molecular formula C21H21Cl2N9 and a molecular weight of 470.37 g/mol. Its IUPAC name is 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine.

Molecular Properties

Compound Name5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine
PubChem CID58179911
Molecular FormulaC21H21Cl2N9
Molecular Weight470.37 g/mol
Exact Mass469.13
IUPAC Name5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine
SMILESNc1ncc(-c2cnn(C3CCCNCC3)c2)cc1-c1nnnn1-c1cccc(Cl)c1Cl
InChIInChI=1S/C21H21Cl2N9/c22-17-4-1-5-18(19(17)23)32-21(28-29-30-32)16-9-13(10-26-20(16)24)14-11-27-31(12-14)15-3-2-7-25-8-6-15/h1,4-5,9-12,15,25H,2-3,6-8H2,(H2,24,26)
InChIKeyXVNAFKMPCBEYQH-UHFFFAOYSA-N
XLogP3.79
TPSA112.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.37
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine?
The IUPAC name of 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine (CID 58179911) is 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine.
What is the SMILES notation for 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine?
The canonical SMILES for 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine is Nc1ncc(-c2cnn(C3CCCNCC3)c2)cc1-c1nnnn1-c1cccc(Cl)c1Cl.
What is the InChIKey of 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine?
The InChIKey is XVNAFKMPCBEYQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21Cl2N9/c22-17-4-1-5-18(19(17)23)32-21(28-29-30-32)16-9-13(10-26-20(16)24)14-11-27-31(12-14)15-3-2-7-25-8-6-15/h1,4-5,9-12,15,25H,2-3,6-8H2,(H2,24,26).
What are the key properties of 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine?
5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine has a molecular weight of 470.37 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(azepan-4-yl)pyrazol-4-yl]-3-[1-(2,3-dichlorophenyl)tetrazol-5-yl]pyridin-2-amine is sourced from PubChem (CID 58179911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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