5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide

C19H23N5O — CID 6883112

IUPAC5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCc1c(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c2ccccc2n1C
InChIInChI=1S/C19H23N5O/c1-12-14(13-8-6-7-9-16(13)24(12)5)11-20-23-18(25)15-10-17(22-21-15)19(2,3)4/h6-11H,1-5H3,(H,21,22)(H,23,25)/b20-11+
InChIKeyVFVBAZHLUXJTOO-RGVLZGJSSA-N
MW337.43 g/mol
LogP3.27
Rot. Bonds3

About 5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide

5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide (PubChem CID 6883112) has the molecular formula C19H23N5O and a molecular weight of 337.43 g/mol. Its IUPAC name is 5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound Name5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide
PubChem CID6883112
Molecular FormulaC19H23N5O
Molecular Weight337.43 g/mol
Exact Mass337.19
IUPAC Name5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide
SMILESCc1c(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c2ccccc2n1C
InChIInChI=1S/C19H23N5O/c1-12-14(13-8-6-7-9-16(13)24(12)5)11-20-23-18(25)15-10-17(22-21-15)19(2,3)4/h6-11H,1-5H3,(H,21,22)(H,23,25)/b20-11+
InChIKeyVFVBAZHLUXJTOO-RGVLZGJSSA-N
XLogP3.27
TPSA75.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
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 5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The IUPAC name of 5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide (CID 6883112) is 5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for 5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The canonical SMILES for 5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide is Cc1c(/C=N/NC(=O)c2cc(C(C)(C)C)[nH]n2)c2ccccc2n1C.
What is the InChIKey of 5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
The InChIKey is VFVBAZHLUXJTOO-RGVLZGJSSA-N. The full InChI is InChI=1S/C19H23N5O/c1-12-14(13-8-6-7-9-16(13)24(12)5)11-20-23-18(25)15-10-17(22-21-15)19(2,3)4/h6-11H,1-5H3,(H,21,22)(H,23,25)/b20-11+.
What are the key properties of 5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide?
5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide has a molecular weight of 337.43 g/mol, XLogP of 3.27, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-N-[(E)-(1,2-dimethylindol-3-yl)methylideneamino]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 6883112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).