4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline

C21H27N7O — CID 144694716

IUPAC4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline
SMILES[H]/N=C/C(=C\N)c1ccc(N)c(/C(=N\[H])c2cc(N3CCCC4(CCO4)C3)nn2C)c1
InChIInChI=1S/C21H27N7O/c1-27-18(10-19(26-27)28-7-2-5-21(13-28)6-8-29-21)20(25)16-9-14(3-4-17(16)24)15(11-22)12-23/h3-4,9-12,22,25H,2,5-8,13,23-24H2,1H3/b15-12+,22-11+,25-20+
InChIKeyDKHYSKSCRPXAOJ-OPSAJVGISA-N
MW393.50 g/mol
LogP2.13
Rot. Bonds5

About 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline

4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline (PubChem CID 144694716) has the molecular formula C21H27N7O and a molecular weight of 393.50 g/mol. Its IUPAC name is 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline.

Molecular Properties

Compound Name4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline
PubChem CID144694716
Molecular FormulaC21H27N7O
Molecular Weight393.50 g/mol
Exact Mass393.23
IUPAC Name4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline
SMILES[H]/N=C/C(=C\N)c1ccc(N)c(/C(=N\[H])c2cc(N3CCCC4(CCO4)C3)nn2C)c1
InChIInChI=1S/C21H27N7O/c1-27-18(10-19(26-27)28-7-2-5-21(13-28)6-8-29-21)20(25)16-9-14(3-4-17(16)24)15(11-22)12-23/h3-4,9-12,22,25H,2,5-8,13,23-24H2,1H3/b15-12+,22-11+,25-20+
InChIKeyDKHYSKSCRPXAOJ-OPSAJVGISA-N
XLogP2.13
TPSA130.03 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.50
LogP ≤ 52.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline?
The IUPAC name of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline (CID 144694716) is 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline.
What is the SMILES notation for 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline?
The canonical SMILES for 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline is [H]/N=C/C(=C\N)c1ccc(N)c(/C(=N\[H])c2cc(N3CCCC4(CCO4)C3)nn2C)c1.
What is the InChIKey of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline?
The InChIKey is DKHYSKSCRPXAOJ-OPSAJVGISA-N. The full InChI is InChI=1S/C21H27N7O/c1-27-18(10-19(26-27)28-7-2-5-21(13-28)6-8-29-21)20(25)16-9-14(3-4-17(16)24)15(11-22)12-23/h3-4,9-12,22,25H,2,5-8,13,23-24H2,1H3/b15-12+,22-11+,25-20+.
What are the key properties of 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline?
4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline has a molecular weight of 393.50 g/mol, XLogP of 2.13, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(Z)-1-amino-3-iminoprop-1-en-2-yl]-2-[1-methyl-3-(1-oxa-8-azaspiro[3.5]nonan-8-yl)pyrazole-5-carboximidoyl]aniline is sourced from PubChem (CID 144694716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).