4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide

C26H29N5O — CID 157152212

IUPAC4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide
SMILESCCCCn1cc(-c2ccc3ncc(C(=O)NC(C)C)c(Nc4ccccc4)c3c2)cn1
InChIInChI=1S/C26H29N5O/c1-4-5-13-31-17-20(15-28-31)19-11-12-24-22(14-19)25(30-21-9-7-6-8-10-21)23(16-27-24)26(32)29-18(2)3/h6-12,14-18H,4-5,13H2,1-3H3,(H,27,30)(H,29,32)
InChIKeyMLSZOAGLPYUEBL-UHFFFAOYSA-N
MW427.55 g/mol
LogP5.78
Rot. Bonds8

About 4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide

4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide (PubChem CID 157152212) has the molecular formula C26H29N5O and a molecular weight of 427.55 g/mol. Its IUPAC name is 4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide.

Molecular Properties

Compound Name4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide
PubChem CID157152212
Molecular FormulaC26H29N5O
Molecular Weight427.55 g/mol
Exact Mass427.24
IUPAC Name4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide
SMILESCCCCn1cc(-c2ccc3ncc(C(=O)NC(C)C)c(Nc4ccccc4)c3c2)cn1
InChIInChI=1S/C26H29N5O/c1-4-5-13-31-17-20(15-28-31)19-11-12-24-22(14-19)25(30-21-9-7-6-8-10-21)23(16-27-24)26(32)29-18(2)3/h6-12,14-18H,4-5,13H2,1-3H3,(H,27,30)(H,29,32)
InChIKeyMLSZOAGLPYUEBL-UHFFFAOYSA-N
XLogP5.78
TPSA71.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.55
LogP ≤ 55.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide?
The IUPAC name of 4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide (CID 157152212) is 4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide.
What is the SMILES notation for 4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide?
The canonical SMILES for 4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide is CCCCn1cc(-c2ccc3ncc(C(=O)NC(C)C)c(Nc4ccccc4)c3c2)cn1.
What is the InChIKey of 4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide?
The InChIKey is MLSZOAGLPYUEBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O/c1-4-5-13-31-17-20(15-28-31)19-11-12-24-22(14-19)25(30-21-9-7-6-8-10-21)23(16-27-24)26(32)29-18(2)3/h6-12,14-18H,4-5,13H2,1-3H3,(H,27,30)(H,29,32).
What are the key properties of 4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide?
4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide has a molecular weight of 427.55 g/mol, XLogP of 5.78, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-anilino-6-(1-butylpyrazol-4-yl)-N-propan-2-ylquinoline-3-carboxamide is sourced from PubChem (CID 157152212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).