N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide

C26H21N5O2 — CID 135881882

IUPACN-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C26H21N5O2/c32-25-20-13-7-8-14-21(20)27-24(28-25)17-31(16-18-9-3-1-4-10-18)26(33)23-15-22(29-30-23)19-11-5-2-6-12-19/h1-15H,16-17H2,(H,29,30)(H,27,28,32)
InChIKeyHHUDRNGZIAXOJY-UHFFFAOYSA-N
MW435.49 g/mol
LogP4.16
Rot. Bonds6

About N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide

N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 135881882) has the molecular formula C26H21N5O2 and a molecular weight of 435.49 g/mol. Its IUPAC name is N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
PubChem CID135881882
Molecular FormulaC26H21N5O2
Molecular Weight435.49 g/mol
Exact Mass435.17
IUPAC NameN-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
SMILESO=C(c1cc(-c2ccccc2)n[nH]1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1
InChIInChI=1S/C26H21N5O2/c32-25-20-13-7-8-14-21(20)27-24(28-25)17-31(16-18-9-3-1-4-10-18)26(33)23-15-22(29-30-23)19-11-5-2-6-12-19/h1-15H,16-17H2,(H,29,30)(H,27,28,32)
InChIKeyHHUDRNGZIAXOJY-UHFFFAOYSA-N
XLogP4.16
TPSA94.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.49
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-ethyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide
CID 135702756
N-benzyl-2-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135478220
N-benzyl-2-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135478145
N-benzyl-2-methoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738056
N-benzyl-2,5-dichloro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738069
N-benzyl-2-bromo-4-fluoro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135938102
N-benzyl-2-nitro-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738052
N-benzyl-4-(methylsulfanylmethyl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135910063
N-benzyl-3,4-dimethoxy-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738075
N-benzyl-2-(difluoromethoxy)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738144
N-benzyl-6-methyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]pyridine-3-carboxamide
CID 135697704
N-benzyl-4-(2,5-dioxopyrrolidin-1-yl)-N-[(4-oxo-3H-quinazolin-2-yl)methyl]benzamide
CID 135738108

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide (CID 135881882) is N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide is O=C(c1cc(-c2ccccc2)n[nH]1)N(Cc1ccccc1)Cc1nc2ccccc2c(=O)[nH]1.
What is the InChIKey of N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is HHUDRNGZIAXOJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O2/c32-25-20-13-7-8-14-21(20)27-24(28-25)17-31(16-18-9-3-1-4-10-18)26(33)23-15-22(29-30-23)19-11-5-2-6-12-19/h1-15H,16-17H2,(H,29,30)(H,27,28,32).
What are the key properties of N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide?
N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 435.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 135881882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).