N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

C22H21N5O3 — CID 75465812

IUPACN-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)cc2)n1
InChIInChI=1S/C22H21N5O3/c1-13-11-14(2)27(26-13)16-9-7-15(8-10-16)23-20(28)12-19-22(30)24-18-6-4-3-5-17(18)21(29)25-19/h3-11,19H,12H2,1-2H3,(H,23,28)(H,24,30)(H,25,29)/t19-/m1/s1
InChIKeyIWDBKDOXBDOEMM-LJQANCHMSA-N
MW403.44 g/mol
LogP2.57
Rot. Bonds4

About N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide

N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (PubChem CID 75465812) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.

Molecular Properties

Compound NameN-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
PubChem CID75465812
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)cc2)n1
InChIInChI=1S/C22H21N5O3/c1-13-11-14(2)27(26-13)16-9-7-15(8-10-16)23-20(28)12-19-22(30)24-18-6-4-3-5-17(18)21(29)25-19/h3-11,19H,12H2,1-2H3,(H,23,28)(H,24,30)(H,25,29)/t19-/m1/s1
InChIKeyIWDBKDOXBDOEMM-LJQANCHMSA-N
XLogP2.57
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The IUPAC name of N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide (CID 75465812) is N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide.
What is the SMILES notation for N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The canonical SMILES for N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is Cc1cc(C)n(-c2ccc(NC(=O)C[C@H]3NC(=O)c4ccccc4NC3=O)cc2)n1.
What is the InChIKey of N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
The InChIKey is IWDBKDOXBDOEMM-LJQANCHMSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-13-11-14(2)27(26-13)16-9-7-15(8-10-16)23-20(28)12-19-22(30)24-18-6-4-3-5-17(18)21(29)25-19/h3-11,19H,12H2,1-2H3,(H,23,28)(H,24,30)(H,25,29)/t19-/m1/s1.
What are the key properties of N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide?
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide has a molecular weight of 403.44 g/mol, XLogP of 2.57, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-2-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]acetamide is sourced from PubChem (CID 75465812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).