N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

C18H15N5OS — CID 135498060

IUPACN-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C18H15N5OS/c1-11-13(12-5-2-3-6-14(12)20-11)10-19-23-18(24)16-9-15(21-22-16)17-7-4-8-25-17/h2-10,20H,1H3,(H,21,22)(H,23,24)/b19-10+
InChIKeyUNRFJVJRIOQOAC-VXLYETTFSA-N
MW349.42 g/mol
LogP3.69
Rot. Bonds4

About N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide

N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (PubChem CID 135498060) has the molecular formula C18H15N5OS and a molecular weight of 349.42 g/mol. Its IUPAC name is N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
PubChem CID135498060
Molecular FormulaC18H15N5OS
Molecular Weight349.42 g/mol
Exact Mass349.10
IUPAC NameN-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide
SMILESCc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1
InChIInChI=1S/C18H15N5OS/c1-11-13(12-5-2-3-6-14(12)20-11)10-19-23-18(24)16-9-15(21-22-16)17-7-4-8-25-17/h2-10,20H,1H3,(H,21,22)(H,23,24)/b19-10+
InChIKeyUNRFJVJRIOQOAC-VXLYETTFSA-N
XLogP3.69
TPSA85.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.42
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide (CID 135498060) is N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is Cc1[nH]c2ccccc2c1/C=N/NC(=O)c1cc(-c2cccs2)[nH]n1.
What is the InChIKey of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
The InChIKey is UNRFJVJRIOQOAC-VXLYETTFSA-N. The full InChI is InChI=1S/C18H15N5OS/c1-11-13(12-5-2-3-6-14(12)20-11)10-19-23-18(24)16-9-15(21-22-16)17-7-4-8-25-17/h2-10,20H,1H3,(H,21,22)(H,23,24)/b19-10+.
What are the key properties of N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide?
N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide has a molecular weight of 349.42 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2-methyl-1H-indol-3-yl)methylideneamino]-5-thiophen-2-yl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 135498060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).