N-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide

C16H17N5O3 — CID 91770397

IUPACN-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
SMILESCn1cc(CCCNC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cn1
InChIInChI=1S/C16H17N5O3/c1-21-9-10(8-18-21)3-2-6-17-14(22)11-4-5-12-13(7-11)20-16(24)15(23)19-12/h4-5,7-9H,2-3,6H2,1H3,(H,17,22)(H,19,23)(H,20,24)
InChIKeyLAMRFRFSJQDCOR-UHFFFAOYSA-N
MW327.34 g/mol
LogP0.31
Rot. Bonds5

About N-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide

N-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide (PubChem CID 91770397) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is N-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
PubChem CID91770397
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC NameN-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
SMILESCn1cc(CCCNC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cn1
InChIInChI=1S/C16H17N5O3/c1-21-9-10(8-18-21)3-2-6-17-14(22)11-4-5-12-13(7-11)20-16(24)15(23)19-12/h4-5,7-9H,2-3,6H2,1H3,(H,17,22)(H,19,23)(H,20,24)
InChIKeyLAMRFRFSJQDCOR-UHFFFAOYSA-N
XLogP0.31
TPSA112.64 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 50.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?
The IUPAC name of N-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide (CID 91770397) is N-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide.
What is the SMILES notation for N-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?
The canonical SMILES for N-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide is Cn1cc(CCCNC(=O)c2ccc3[nH]c(=O)c(=O)[nH]c3c2)cn1.
What is the InChIKey of N-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?
The InChIKey is LAMRFRFSJQDCOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-21-9-10(8-18-21)3-2-6-17-14(22)11-4-5-12-13(7-11)20-16(24)15(23)19-12/h4-5,7-9H,2-3,6H2,1H3,(H,17,22)(H,19,23)(H,20,24).
What are the key properties of N-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide?
N-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide has a molecular weight of 327.34 g/mol, XLogP of 0.31, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1-methylpyrazol-4-yl)propyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide is sourced from PubChem (CID 91770397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).