1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid

C15H18N4O3S — CID 19623779

IUPAC1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C15H18N4O3S/c1-17-13(12(9-16-17)15(21)22)14(20)19-6-4-18(5-7-19)10-11-3-2-8-23-11/h2-3,8-9H,4-7,10H2,1H3,(H,21,22)
InChIKeyXXUWTZZRLWNDME-UHFFFAOYSA-N
MW334.40 g/mol
LogP1.14
Rot. Bonds4

About 1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid

1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid (PubChem CID 19623779) has the molecular formula C15H18N4O3S and a molecular weight of 334.40 g/mol. Its IUPAC name is 1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid
PubChem CID19623779
Molecular FormulaC15H18N4O3S
Molecular Weight334.40 g/mol
Exact Mass334.11
IUPAC Name1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid
SMILESCn1ncc(C(=O)O)c1C(=O)N1CCN(Cc2cccs2)CC1
InChIInChI=1S/C15H18N4O3S/c1-17-13(12(9-16-17)15(21)22)14(20)19-6-4-18(5-7-19)10-11-3-2-8-23-11/h2-3,8-9H,4-7,10H2,1H3,(H,21,22)
InChIKeyXXUWTZZRLWNDME-UHFFFAOYSA-N
XLogP1.14
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1-benzyl-5-ethylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 78872672
(1-methylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 35383078
(2-methylphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 110709190
(1-propan-2-ylpyrazol-4-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 70720101
2-[4-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazol-1-yl]acetic acid
CID 19622022
5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyridine-2-carboxamide
CID 86858542
5-[4-(2-fluorobenzoyl)piperazine-1-carbonyl]-1-methylpyrazole-4-carboxylic acid
CID 29095767
(5-methylthiophen-2-yl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 118142582
methyl 4-(thiophen-2-ylmethyl)piperazine-1-carboxylate
CID 110709201
4-bromo-2-methyl-5-[4-(thiophen-2-ylmethyl)piperazin-1-yl]pyridazin-3-one
CID 133302980
(5-hydroxy-3-pyridinyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 63859389
(2-hydroxy-4-methoxyphenyl)-[4-(thiophen-2-ylmethyl)piperazin-1-yl]methanone
CID 78801480

Frequently Asked Questions

What is the IUPAC name of 1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid?
The IUPAC name of 1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid (CID 19623779) is 1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid.
What is the SMILES notation for 1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid?
The canonical SMILES for 1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid is Cn1ncc(C(=O)O)c1C(=O)N1CCN(Cc2cccs2)CC1.
What is the InChIKey of 1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid?
The InChIKey is XXUWTZZRLWNDME-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N4O3S/c1-17-13(12(9-16-17)15(21)22)14(20)19-6-4-18(5-7-19)10-11-3-2-8-23-11/h2-3,8-9H,4-7,10H2,1H3,(H,21,22).
What are the key properties of 1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid?
1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid has a molecular weight of 334.40 g/mol, XLogP of 1.14, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-5-[4-(thiophen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carboxylic acid is sourced from PubChem (CID 19623779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).