1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone

C18H19N5O3 — CID 170358091

IUPAC1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cc(NCc2cccc([N+](=O)[O-])c2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C18H19N5O3/c1-11(2)15-10-20-22-17(8-16(12(3)24)21-18(15)22)19-9-13-5-4-6-14(7-13)23(25)26/h4-8,10-11,19H,9H2,1-3H3
InChIKeyPWSLIUCPWBXYRE-UHFFFAOYSA-N
MW353.38 g/mol
LogP3.58
Rot. Bonds6

About 1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone

1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone (PubChem CID 170358091) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is 1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone
PubChem CID170358091
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Name1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cc(NCc2cccc([N+](=O)[O-])c2)n2ncc(C(C)C)c2n1
InChIInChI=1S/C18H19N5O3/c1-11(2)15-10-20-22-17(8-16(12(3)24)21-18(15)22)19-9-13-5-4-6-14(7-13)23(25)26/h4-8,10-11,19H,9H2,1-3H3
InChIKeyPWSLIUCPWBXYRE-UHFFFAOYSA-N
XLogP3.58
TPSA102.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3R,4R)-1-methyl-4-[[[4-[(3-nitrophenyl)methylamino]-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-2-yl]amino]methyl]piperidin-3-ol
CID 170599179
3-methyl-N-[3-[[[3-propan-2-yl-5-(1,2,3,6-tetrahydropyridin-4-yl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]methyl]phenyl]but-2-enamide
CID 170599119
N-(3-nitrophenyl)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-amine
CID 175980134
2-methyl-N-[(3-nitrophenyl)methyl]propanamide
CID 47450411
6-bromo-N-[(3-nitrophenyl)methyl]-2-propan-2-ylpyrimidin-4-amine
CID 106194828
6-[(3-nitrophenyl)methylamino]pyrazine-2-carboxylic acid
CID 66451490
N-methyl-2-[(3-nitrophenyl)methylamino]propanamide
CID 61057620
5-methyl-N-[(3-nitrophenyl)methyl]pyridin-3-amine
CID 75386276
6-chloro-N-[(3-nitrophenyl)methyl]pyrazin-2-amine
CID 47453552
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
2,6-dimethyl-N-[(3-nitrophenyl)methyl]aniline
CID 60688842
(5R)-5-[7-[(3-dimethylphosphorylphenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]oxy-2,2-dimethylpiperidine-1-carboxylic acid
CID 170358082

Frequently Asked Questions

What is the IUPAC name of 1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone (CID 170358091) is 1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone is CC(=O)c1cc(NCc2cccc([N+](=O)[O-])c2)n2ncc(C(C)C)c2n1.
What is the InChIKey of 1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
The InChIKey is PWSLIUCPWBXYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-11(2)15-10-20-22-17(8-16(12(3)24)21-18(15)22)19-9-13-5-4-6-14(7-13)23(25)26/h4-8,10-11,19H,9H2,1-3H3.
What are the key properties of 1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone?
1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone has a molecular weight of 353.38 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[(3-nitrophenyl)methylamino]-3-propan-2-ylpyrazolo[1,5-a]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 170358091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).