(4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine

C20H22N4S — CID 42517960

IUPAC(4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCSc1cccc(CN[C@H]2CCCc3c2cnn3-c2ccccn2)c1
InChIInChI=1S/C20H22N4S/c1-25-16-7-4-6-15(12-16)13-22-18-8-5-9-19-17(18)14-23-24(19)20-10-2-3-11-21-20/h2-4,6-7,10-12,14,18,22H,5,8-9,13H2,1H3/t18-/m0/s1
InChIKeyXTYRLSQMFOFZCX-SFHVURJKSA-N
MW350.49 g/mol
LogP4.16
Rot. Bonds5

About (4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine

(4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine (PubChem CID 42517960) has the molecular formula C20H22N4S and a molecular weight of 350.49 g/mol. Its IUPAC name is (4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine.

Molecular Properties

Compound Name(4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine
PubChem CID42517960
Molecular FormulaC20H22N4S
Molecular Weight350.49 g/mol
Exact Mass350.16
IUPAC Name(4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine
SMILESCSc1cccc(CN[C@H]2CCCc3c2cnn3-c2ccccn2)c1
InChIInChI=1S/C20H22N4S/c1-25-16-7-4-6-15(12-16)13-22-18-8-5-9-19-17(18)14-23-24(19)20-10-2-3-11-21-20/h2-4,6-7,10-12,14,18,22H,5,8-9,13H2,1H3/t18-/m0/s1
InChIKeyXTYRLSQMFOFZCX-SFHVURJKSA-N
XLogP4.16
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.49
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine?
The IUPAC name of (4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine (CID 42517960) is (4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine.
What is the SMILES notation for (4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine?
The canonical SMILES for (4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine is CSc1cccc(CN[C@H]2CCCc3c2cnn3-c2ccccn2)c1.
What is the InChIKey of (4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine?
The InChIKey is XTYRLSQMFOFZCX-SFHVURJKSA-N. The full InChI is InChI=1S/C20H22N4S/c1-25-16-7-4-6-15(12-16)13-22-18-8-5-9-19-17(18)14-23-24(19)20-10-2-3-11-21-20/h2-4,6-7,10-12,14,18,22H,5,8-9,13H2,1H3/t18-/m0/s1.
What are the key properties of (4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine?
(4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine has a molecular weight of 350.49 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[(3-methylsulfanylphenyl)methyl]-1-pyridin-2-yl-4,5,6,7-tetrahydroindazol-4-amine is sourced from PubChem (CID 42517960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).