3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one

C17H20N4O2 — CID 141376524

IUPAC3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
SMILESCc1cn[nH]c1C1Cc2ccc(N3CCNCC3)cc2OC1=O
InChIInChI=1S/C17H20N4O2/c1-11-10-19-20-16(11)14-8-12-2-3-13(9-15(12)23-17(14)22)21-6-4-18-5-7-21/h2-3,9-10,14,18H,4-8H2,1H3,(H,19,20)
InChIKeyRDAICUPSRGJJKC-UHFFFAOYSA-N
MW312.37 g/mol
LogP1.37
Rot. Bonds2

About 3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one

3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one (PubChem CID 141376524) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is 3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one.

Molecular Properties

Compound Name3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
PubChem CID141376524
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Name3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
SMILESCc1cn[nH]c1C1Cc2ccc(N3CCNCC3)cc2OC1=O
InChIInChI=1S/C17H20N4O2/c1-11-10-19-20-16(11)14-8-12-2-3-13(9-15(12)23-17(14)22)21-6-4-18-5-7-21/h2-3,9-10,14,18H,4-8H2,1H3,(H,19,20)
InChIKeyRDAICUPSRGJJKC-UHFFFAOYSA-N
XLogP1.37
TPSA70.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3-fluoro-4-pyridinyl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376463
3-(4-methyl-1,3-benzoxazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one;hydrochloride
CID 141376481
3-tert-butyl-3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-4H-chromen-2-one
CID 141376557
3-(7-chloro-1,3-benzothiazol-2-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one
CID 141376612
7-(1,4-diazepan-1-yl)-3-pyrazolo[1,5-a]pyridin-2-yl-3,4-dihydrochromen-2-one
CID 141376538
7-(4-methylpiperazin-1-yl)-3-(1-methylpyrazol-3-yl)-3,4-dihydrochromen-2-one
CID 141376412
3-(2-methyl-1,3-benzothiazol-6-yl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
CID 141376630
3-(6-methoxy-2-pyridinyl)-7-[(3S)-3-methylpiperazin-1-yl]-3,4-dihydrochromen-2-one
CID 141376420
1-(3,4-dimethylphenyl)piperazine;hydrochloride
CID 56766536
N,N,2-trimethyl-5-piperazin-1-ylaniline
CID 115378435
5-methyl-4-piperazin-1-yl-1H-pyridazin-6-one
CID 23018250
2-methyl-6-piperazin-1-ylquinoxaline
CID 117275288

Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
The IUPAC name of 3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one (CID 141376524) is 3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one.
What is the SMILES notation for 3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
The canonical SMILES for 3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one is Cc1cn[nH]c1C1Cc2ccc(N3CCNCC3)cc2OC1=O.
What is the InChIKey of 3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
The InChIKey is RDAICUPSRGJJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-11-10-19-20-16(11)14-8-12-2-3-13(9-15(12)23-17(14)22)21-6-4-18-5-7-21/h2-3,9-10,14,18H,4-8H2,1H3,(H,19,20).
What are the key properties of 3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one?
3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one has a molecular weight of 312.37 g/mol, XLogP of 1.37, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-1H-pyrazol-5-yl)-7-piperazin-1-yl-3,4-dihydrochromen-2-one is sourced from PubChem (CID 141376524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).