N-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide

C22H22N4O2 — CID 166414172

IUPACN-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N(C)Cc2ccn(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H22N4O2/c1-4-21(27)25(3)19-12-10-17(11-13-19)22(28)24(2)16-18-14-15-26(23-18)20-8-6-5-7-9-20/h4-15H,1,16H2,2-3H3
InChIKeyCERKZLGQYRBRRW-UHFFFAOYSA-N
MW374.44 g/mol
LogP3.29
Rot. Bonds6

About N-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide

N-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide (PubChem CID 166414172) has the molecular formula C22H22N4O2 and a molecular weight of 374.44 g/mol. Its IUPAC name is N-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide.

Molecular Properties

Compound NameN-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide
PubChem CID166414172
Molecular FormulaC22H22N4O2
Molecular Weight374.44 g/mol
Exact Mass374.17
IUPAC NameN-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)N(C)Cc2ccn(-c3ccccc3)n2)cc1
InChIInChI=1S/C22H22N4O2/c1-4-21(27)25(3)19-12-10-17(11-13-19)22(28)24(2)16-18-14-15-26(23-18)20-8-6-5-7-9-20/h4-15H,1,16H2,2-3H3
InChIKeyCERKZLGQYRBRRW-UHFFFAOYSA-N
XLogP3.29
TPSA58.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide?
The IUPAC name of N-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide (CID 166414172) is N-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide.
What is the SMILES notation for N-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide?
The canonical SMILES for N-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide is C=CC(=O)N(C)c1ccc(C(=O)N(C)Cc2ccn(-c3ccccc3)n2)cc1.
What is the InChIKey of N-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide?
The InChIKey is CERKZLGQYRBRRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N4O2/c1-4-21(27)25(3)19-12-10-17(11-13-19)22(28)24(2)16-18-14-15-26(23-18)20-8-6-5-7-9-20/h4-15H,1,16H2,2-3H3.
What are the key properties of N-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide?
N-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide has a molecular weight of 374.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-[methyl(prop-2-enoyl)amino]-N-[(1-phenylpyrazol-3-yl)methyl]benzamide is sourced from PubChem (CID 166414172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).