3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid

C14H13N3O2S2 — CID 45269046

IUPAC3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(N(Cc2cccs2)Cc2cccs2)n[nH]1
InChIInChI=1S/C14H13N3O2S2/c18-14(19)12-7-13(16-15-12)17(8-10-3-1-5-20-10)9-11-4-2-6-21-11/h1-7H,8-9H2,(H,15,16)(H,18,19)
InChIKeyCRPAOVLVWKPDPW-UHFFFAOYSA-N
MW319.41 g/mol
LogP3.44
Rot. Bonds6

About 3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid

3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid (PubChem CID 45269046) has the molecular formula C14H13N3O2S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is 3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid
PubChem CID45269046
Molecular FormulaC14H13N3O2S2
Molecular Weight319.41 g/mol
Exact Mass319.04
IUPAC Name3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid
SMILESO=C(O)c1cc(N(Cc2cccs2)Cc2cccs2)n[nH]1
InChIInChI=1S/C14H13N3O2S2/c18-14(19)12-7-13(16-15-12)17(8-10-3-1-5-20-10)9-11-4-2-6-21-11/h1-7H,8-9H2,(H,15,16)(H,18,19)
InChIKeyCRPAOVLVWKPDPW-UHFFFAOYSA-N
XLogP3.44
TPSA69.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
The IUPAC name of 3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid (CID 45269046) is 3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid.
What is the SMILES notation for 3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
The canonical SMILES for 3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid is O=C(O)c1cc(N(Cc2cccs2)Cc2cccs2)n[nH]1.
What is the InChIKey of 3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
The InChIKey is CRPAOVLVWKPDPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O2S2/c18-14(19)12-7-13(16-15-12)17(8-10-3-1-5-20-10)9-11-4-2-6-21-11/h1-7H,8-9H2,(H,15,16)(H,18,19).
What are the key properties of 3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid?
3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid has a molecular weight of 319.41 g/mol, XLogP of 3.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(thiophen-2-ylmethyl)amino]-1H-pyrazole-5-carboxylic acid is sourced from PubChem (CID 45269046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).