4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile

C9H8ClN5S — CID 106595281

IUPAC4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile
SMILESCc1[nH]ncc1CNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H8ClN5S/c1-5-6(4-13-15-5)3-12-9-14-8(10)7(2-11)16-9/h4H,3H2,1H3,(H,12,14)(H,13,15)
InChIKeySFVZLRRIIMZZKD-UHFFFAOYSA-N
MW253.72 g/mol
LogP2.31
Rot. Bonds3

About 4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile

4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile (PubChem CID 106595281) has the molecular formula C9H8ClN5S and a molecular weight of 253.72 g/mol. Its IUPAC name is 4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile.

Molecular Properties

Compound Name4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile
PubChem CID106595281
Molecular FormulaC9H8ClN5S
Molecular Weight253.72 g/mol
Exact Mass253.02
IUPAC Name4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile
SMILESCc1[nH]ncc1CNc1nc(Cl)c(C#N)s1
InChIInChI=1S/C9H8ClN5S/c1-5-6(4-13-15-5)3-12-9-14-8(10)7(2-11)16-9/h4H,3H2,1H3,(H,12,14)(H,13,15)
InChIKeySFVZLRRIIMZZKD-UHFFFAOYSA-N
XLogP2.31
TPSA77.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.72
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile?
The IUPAC name of 4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile (CID 106595281) is 4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile.
What is the SMILES notation for 4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile?
The canonical SMILES for 4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile is Cc1[nH]ncc1CNc1nc(Cl)c(C#N)s1.
What is the InChIKey of 4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile?
The InChIKey is SFVZLRRIIMZZKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN5S/c1-5-6(4-13-15-5)3-12-9-14-8(10)7(2-11)16-9/h4H,3H2,1H3,(H,12,14)(H,13,15).
What are the key properties of 4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile?
4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile has a molecular weight of 253.72 g/mol, XLogP of 2.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-methyl-1H-pyrazol-4-yl)methylamino]-1,3-thiazole-5-carbonitrile is sourced from PubChem (CID 106595281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).