N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide

C26H21N5O3 — CID 139478873

IUPACN-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(-c4ccn[nH]4)c3)c2)cc1
InChIInChI=1S/C26H21N5O3/c1-2-24(32)28-20-11-9-17(10-12-20)25(33)29-21-7-4-8-22(16-21)30-26(34)19-6-3-5-18(15-19)23-13-14-27-31-23/h2-16H,1H2,(H,27,31)(H,28,32)(H,29,33)(H,30,34)
InChIKeyARHJMLNHQVQVOG-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.71
Rot. Bonds7

About N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide

N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide (PubChem CID 139478873) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide.

Molecular Properties

Compound NameN-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide
PubChem CID139478873
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC NameN-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide
SMILESC=CC(=O)Nc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(-c4ccn[nH]4)c3)c2)cc1
InChIInChI=1S/C26H21N5O3/c1-2-24(32)28-20-11-9-17(10-12-20)25(33)29-21-7-4-8-22(16-21)30-26(34)19-6-3-5-18(15-19)23-13-14-27-31-23/h2-16H,1H2,(H,27,31)(H,28,32)(H,29,33)(H,30,34)
InChIKeyARHJMLNHQVQVOG-UHFFFAOYSA-N
XLogP4.71
TPSA115.98 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(carbamoylamino)-N-[3-(1H-pyrazol-5-yl)phenyl]benzamide
CID 43073751
N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide;hydrochloride
CID 131704491
N-(4-iodophenyl)-3-(prop-2-enoylamino)benzamide
CID 166287423
2-methyl-N-[3-(1H-pyrazol-5-yl)phenyl]pyridine-4-carboxamide
CID 106753513
4-pyrazol-1-yl-N-[3-(1H-pyrazol-5-yl)phenyl]benzamide
CID 37044281
N-[4-[[3-(prop-2-enoylamino)benzoyl]amino]phenyl]-6-pyridin-3-ylpyridine-2-carboxamide
CID 134557684
N-(3-oxo-4H-1,4-benzoxazin-6-yl)-3-(1H-pyrazol-5-yl)benzamide
CID 59802884
1-phenyl-3-[3-(1H-pyrazol-5-yl)phenyl]urea
CID 60969581
3-methoxy-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide
CID 38779477
2-(prop-2-enylamino)-N-[3-(1H-pyrazol-5-yl)phenyl]acetamide
CID 79285096
3-nitro-N-[4-(1H-pyrazol-5-yl)phenyl]benzamide
CID 38779436
2-oxo-N-[4-(1H-pyrazol-5-yl)phenyl]-1H-pyridine-4-carboxamide
CID 103763782

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
The IUPAC name of N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide (CID 139478873) is N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide.
What is the SMILES notation for N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
The canonical SMILES for N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide is C=CC(=O)Nc1ccc(C(=O)Nc2cccc(NC(=O)c3cccc(-c4ccn[nH]4)c3)c2)cc1.
What is the InChIKey of N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
The InChIKey is ARHJMLNHQVQVOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-2-24(32)28-20-11-9-17(10-12-20)25(33)29-21-7-4-8-22(16-21)30-26(34)19-6-3-5-18(15-19)23-13-14-27-31-23/h2-16H,1H2,(H,27,31)(H,28,32)(H,29,33)(H,30,34).
What are the key properties of N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide?
N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide has a molecular weight of 451.49 g/mol, XLogP of 4.71, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[4-(prop-2-enoylamino)benzoyl]amino]phenyl]-3-(1H-pyrazol-5-yl)benzamide is sourced from PubChem (CID 139478873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).