1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine

C21H27N5 — CID 45228977

IUPAC1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
SMILESCc1cccc(-n2ncc3c2CCCC3NCc2cnn(C)c2C)c1C
InChIInChI=1S/C21H27N5/c1-14-7-5-9-20(15(14)2)26-21-10-6-8-19(18(21)13-24-26)22-11-17-12-23-25(4)16(17)3/h5,7,9,12-13,19,22H,6,8,10-11H2,1-4H3
InChIKeyPPRHRSNASQTALY-UHFFFAOYSA-N
MW349.48 g/mol
LogP3.70
Rot. Bonds4

About 1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine

1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 45228977) has the molecular formula C21H27N5 and a molecular weight of 349.48 g/mol. Its IUPAC name is 1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound Name1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID45228977
Molecular FormulaC21H27N5
Molecular Weight349.48 g/mol
Exact Mass349.23
IUPAC Name1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine
SMILESCc1cccc(-n2ncc3c2CCCC3NCc2cnn(C)c2C)c1C
InChIInChI=1S/C21H27N5/c1-14-7-5-9-20(15(14)2)26-21-10-6-8-19(18(21)13-24-26)22-11-17-12-23-25(4)16(17)3/h5,7,9,12-13,19,22H,6,8,10-11H2,1-4H3
InChIKeyPPRHRSNASQTALY-UHFFFAOYSA-N
XLogP3.70
TPSA47.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.48
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of 1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine (CID 45228977) is 1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for 1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for 1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine is Cc1cccc(-n2ncc3c2CCCC3NCc2cnn(C)c2C)c1C.
What is the InChIKey of 1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is PPRHRSNASQTALY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N5/c1-14-7-5-9-20(15(14)2)26-21-10-6-8-19(18(21)13-24-26)22-11-17-12-23-25(4)16(17)3/h5,7,9,12-13,19,22H,6,8,10-11H2,1-4H3.
What are the key properties of 1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine?
1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 349.48 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylphenyl)-N-[(1,5-dimethylpyrazol-4-yl)methyl]-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 45228977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).