3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid

C16H17N3O2S2 — CID 11992692

IUPAC3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(CN(Cc2ccc(C)s2)c2cc(C(=O)O)[nH]n2)s1
InChIInChI=1S/C16H17N3O2S2/c1-10-3-5-12(22-10)8-19(9-13-6-4-11(2)23-13)15-7-14(16(20)21)17-18-15/h3-7H,8-9H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyVGJMNYQMRKLKFY-UHFFFAOYSA-N
MW347.47 g/mol
LogP4.05
Rot. Bonds6

About 3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid

3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 11992692) has the molecular formula C16H17N3O2S2 and a molecular weight of 347.47 g/mol. Its IUPAC name is 3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid
PubChem CID11992692
Molecular FormulaC16H17N3O2S2
Molecular Weight347.47 g/mol
Exact Mass347.08
IUPAC Name3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid
SMILESCc1ccc(CN(Cc2ccc(C)s2)c2cc(C(=O)O)[nH]n2)s1
InChIInChI=1S/C16H17N3O2S2/c1-10-3-5-12(22-10)8-19(9-13-6-4-11(2)23-13)15-7-14(16(20)21)17-18-15/h3-7H,8-9H2,1-2H3,(H,17,18)(H,20,21)
InChIKeyVGJMNYQMRKLKFY-UHFFFAOYSA-N
XLogP4.05
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.47
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid (CID 11992692) is 3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid is Cc1ccc(CN(Cc2ccc(C)s2)c2cc(C(=O)O)[nH]n2)s1.
What is the InChIKey of 3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is VGJMNYQMRKLKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O2S2/c1-10-3-5-12(22-10)8-19(9-13-6-4-11(2)23-13)15-7-14(16(20)21)17-18-15/h3-7H,8-9H2,1-2H3,(H,17,18)(H,20,21).
What are the key properties of 3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid?
3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 347.47 g/mol, XLogP of 4.05, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis[(5-methylthiophen-2-yl)methyl]amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 11992692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).