5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide

C19H22N6OS — CID 155533665

IUPAC5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide
SMILESCN1CCN(c2ccc(Nc3cc(-c4ccc(C(N)=O)s4)[nH]n3)cc2)CC1
InChIInChI=1S/C19H22N6OS/c1-24-8-10-25(11-9-24)14-4-2-13(3-5-14)21-18-12-15(22-23-18)16-6-7-17(27-16)19(20)26/h2-7,12H,8-11H2,1H3,(H2,20,26)(H2,21,22,23)
InChIKeyQSEZZLCDVJJUJO-UHFFFAOYSA-N
MW382.49 g/mol
LogP2.73
Rot. Bonds5

About 5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide

5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide (PubChem CID 155533665) has the molecular formula C19H22N6OS and a molecular weight of 382.49 g/mol. Its IUPAC name is 5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide.

Molecular Properties

Compound Name5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide
PubChem CID155533665
Molecular FormulaC19H22N6OS
Molecular Weight382.49 g/mol
Exact Mass382.16
IUPAC Name5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide
SMILESCN1CCN(c2ccc(Nc3cc(-c4ccc(C(N)=O)s4)[nH]n3)cc2)CC1
InChIInChI=1S/C19H22N6OS/c1-24-8-10-25(11-9-24)14-4-2-13(3-5-14)21-18-12-15(22-23-18)16-6-7-17(27-16)19(20)26/h2-7,12H,8-11H2,1H3,(H2,20,26)(H2,21,22,23)
InChIKeyQSEZZLCDVJJUJO-UHFFFAOYSA-N
XLogP2.73
TPSA90.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide?
The IUPAC name of 5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide (CID 155533665) is 5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide.
What is the SMILES notation for 5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide?
The canonical SMILES for 5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide is CN1CCN(c2ccc(Nc3cc(-c4ccc(C(N)=O)s4)[nH]n3)cc2)CC1.
What is the InChIKey of 5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide?
The InChIKey is QSEZZLCDVJJUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6OS/c1-24-8-10-25(11-9-24)14-4-2-13(3-5-14)21-18-12-15(22-23-18)16-6-7-17(27-16)19(20)26/h2-7,12H,8-11H2,1H3,(H2,20,26)(H2,21,22,23).
What are the key properties of 5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide?
5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide has a molecular weight of 382.49 g/mol, XLogP of 2.73, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[4-(4-methylpiperazin-1-yl)anilino]-1H-pyrazol-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 155533665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).