1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine

C17H13ClN4S — CID 715964

IUPAC1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine
SMILESCc1nn(-c2nc3ccccc3s2)c(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4S/c1-10-15(11-6-8-12(18)9-7-11)16(19)22(21-10)17-20-13-4-2-3-5-14(13)23-17/h2-9H,19H2,1H3
InChIKeyNCAUYMSUKWBKQE-UHFFFAOYSA-N
MW340.84 g/mol
LogP4.69
Rot. Bonds2

About 1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine

1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine (PubChem CID 715964) has the molecular formula C17H13ClN4S and a molecular weight of 340.84 g/mol. Its IUPAC name is 1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine.

Molecular Properties

Compound Name1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine
PubChem CID715964
Molecular FormulaC17H13ClN4S
Molecular Weight340.84 g/mol
Exact Mass340.05
IUPAC Name1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine
SMILESCc1nn(-c2nc3ccccc3s2)c(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C17H13ClN4S/c1-10-15(11-6-8-12(18)9-7-11)16(19)22(21-10)17-20-13-4-2-3-5-14(13)23-17/h2-9H,19H2,1H3
InChIKeyNCAUYMSUKWBKQE-UHFFFAOYSA-N
XLogP4.69
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.84
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine?
The IUPAC name of 1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine (CID 715964) is 1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine.
What is the SMILES notation for 1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine?
The canonical SMILES for 1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine is Cc1nn(-c2nc3ccccc3s2)c(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine?
The InChIKey is NCAUYMSUKWBKQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN4S/c1-10-15(11-6-8-12(18)9-7-11)16(19)22(21-10)17-20-13-4-2-3-5-14(13)23-17/h2-9H,19H2,1H3.
What are the key properties of 1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine?
1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine has a molecular weight of 340.84 g/mol, XLogP of 4.69, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzothiazol-2-yl)-4-(4-chlorophenyl)-3-methylpyrazol-5-amine is sourced from PubChem (CID 715964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).