3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide

C18H17N5O3 — CID 154806399

IUPAC3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide
SMILESC#CCn1cc(CNC(=O)c2ccc3c(=O)n(CC)c(=O)[nH]c3c2)cn1
InChIInChI=1S/C18H17N5O3/c1-3-7-22-11-12(10-20-22)9-19-16(24)13-5-6-14-15(8-13)21-18(26)23(4-2)17(14)25/h1,5-6,8,10-11H,4,7,9H2,2H3,(H,19,24)(H,21,26)
InChIKeyRFQCRKCNXBEQIY-UHFFFAOYSA-N
MW351.37 g/mol
LogP0.47
Rot. Bonds5

About 3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide

3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide (PubChem CID 154806399) has the molecular formula C18H17N5O3 and a molecular weight of 351.37 g/mol. Its IUPAC name is 3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide.

Molecular Properties

Compound Name3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide
PubChem CID154806399
Molecular FormulaC18H17N5O3
Molecular Weight351.37 g/mol
Exact Mass351.13
IUPAC Name3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide
SMILESC#CCn1cc(CNC(=O)c2ccc3c(=O)n(CC)c(=O)[nH]c3c2)cn1
InChIInChI=1S/C18H17N5O3/c1-3-7-22-11-12(10-20-22)9-19-16(24)13-5-6-14-15(8-13)21-18(26)23(4-2)17(14)25/h1,5-6,8,10-11H,4,7,9H2,2H3,(H,19,24)(H,21,26)
InChIKeyRFQCRKCNXBEQIY-UHFFFAOYSA-N
XLogP0.47
TPSA101.78 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.37
LogP ≤ 50.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide?
The IUPAC name of 3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide (CID 154806399) is 3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide.
What is the SMILES notation for 3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide?
The canonical SMILES for 3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide is C#CCn1cc(CNC(=O)c2ccc3c(=O)n(CC)c(=O)[nH]c3c2)cn1.
What is the InChIKey of 3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide?
The InChIKey is RFQCRKCNXBEQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N5O3/c1-3-7-22-11-12(10-20-22)9-19-16(24)13-5-6-14-15(8-13)21-18(26)23(4-2)17(14)25/h1,5-6,8,10-11H,4,7,9H2,2H3,(H,19,24)(H,21,26).
What are the key properties of 3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide?
3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide has a molecular weight of 351.37 g/mol, XLogP of 0.47, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2,4-dioxo-N-[(1-prop-2-ynylpyrazol-4-yl)methyl]-1H-quinazoline-7-carboxamide is sourced from PubChem (CID 154806399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).