3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

C18H21N5O3 — CID 71691913

IUPAC3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C18H21N5O3/c1-10-16(11(2)23(3)22-10)21-15(24)9-8-14-18(26)19-13-7-5-4-6-12(13)17(25)20-14/h4-7,14H,8-9H2,1-3H3,(H,19,26)(H,20,25)(H,21,24)/t14-/m1/s1
InChIKeyCOXVVTURZVPJIO-CQSZACIVSA-N
MW355.40 g/mol
LogP1.51
Rot. Bonds4

About 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide

3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (PubChem CID 71691913) has the molecular formula C18H21N5O3 and a molecular weight of 355.40 g/mol. Its IUPAC name is 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.

Molecular Properties

Compound Name3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
PubChem CID71691913
Molecular FormulaC18H21N5O3
Molecular Weight355.40 g/mol
Exact Mass355.16
IUPAC Name3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide
SMILESCc1nn(C)c(C)c1NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O
InChIInChI=1S/C18H21N5O3/c1-10-16(11(2)23(3)22-10)21-15(24)9-8-14-18(26)19-13-7-5-4-6-12(13)17(25)20-14/h4-7,14H,8-9H2,1-3H3,(H,19,26)(H,20,25)(H,21,24)/t14-/m1/s1
InChIKeyCOXVVTURZVPJIO-CQSZACIVSA-N
XLogP1.51
TPSA105.12 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The IUPAC name of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide (CID 71691913) is 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide.
What is the SMILES notation for 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The canonical SMILES for 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is Cc1nn(C)c(C)c1NC(=O)CC[C@H]1NC(=O)c2ccccc2NC1=O.
What is the InChIKey of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
The InChIKey is COXVVTURZVPJIO-CQSZACIVSA-N. The full InChI is InChI=1S/C18H21N5O3/c1-10-16(11(2)23(3)22-10)21-15(24)9-8-14-18(26)19-13-7-5-4-6-12(13)17(25)20-14/h4-7,14H,8-9H2,1-3H3,(H,19,26)(H,20,25)(H,21,24)/t14-/m1/s1.
What are the key properties of 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide?
3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide has a molecular weight of 355.40 g/mol, XLogP of 1.51, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R)-2,5-dioxo-3,4-dihydro-1H-1,4-benzodiazepin-3-yl]-N-(1,3,5-trimethylpyrazol-4-yl)propanamide is sourced from PubChem (CID 71691913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).