2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide

C15H15BrN4O — CID 86802645

IUPAC2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1cnn(-c2ccccc2Br)c1
InChIInChI=1S/C15H15BrN4O/c1-3-8-17-15(21)11(2)19-12-9-18-20(10-12)14-7-5-4-6-13(14)16/h1,4-7,9-11,19H,8H2,2H3,(H,17,21)
InChIKeyDCRHTETYQPPUTJ-UHFFFAOYSA-N
MW347.22 g/mol
LogP2.18
Rot. Bonds5

About 2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide

2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide (PubChem CID 86802645) has the molecular formula C15H15BrN4O and a molecular weight of 347.22 g/mol. Its IUPAC name is 2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide.

Molecular Properties

Compound Name2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide
PubChem CID86802645
Molecular FormulaC15H15BrN4O
Molecular Weight347.22 g/mol
Exact Mass346.04
IUPAC Name2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide
SMILESC#CCNC(=O)C(C)Nc1cnn(-c2ccccc2Br)c1
InChIInChI=1S/C15H15BrN4O/c1-3-8-17-15(21)11(2)19-12-9-18-20(10-12)14-7-5-4-6-13(14)16/h1,4-7,9-11,19H,8H2,2H3,(H,17,21)
InChIKeyDCRHTETYQPPUTJ-UHFFFAOYSA-N
XLogP2.18
TPSA58.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.22
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide?
The IUPAC name of 2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide (CID 86802645) is 2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide.
What is the SMILES notation for 2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide?
The canonical SMILES for 2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide is C#CCNC(=O)C(C)Nc1cnn(-c2ccccc2Br)c1.
What is the InChIKey of 2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide?
The InChIKey is DCRHTETYQPPUTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O/c1-3-8-17-15(21)11(2)19-12-9-18-20(10-12)14-7-5-4-6-13(14)16/h1,4-7,9-11,19H,8H2,2H3,(H,17,21).
What are the key properties of 2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide?
2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide has a molecular weight of 347.22 g/mol, XLogP of 2.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2-bromophenyl)pyrazol-4-yl]amino]-N-prop-2-ynylpropanamide is sourced from PubChem (CID 86802645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).