1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone

C27H32N4O4 — CID 127030160

IUPAC1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)COc4ccccc4)CC3)nc1-2
InChIInChI=1S/C27H32N4O4/c1-27(2)23-18-31(28-26(23)22-10-9-21(33-3)17-24(22)35-27)16-13-29-11-14-30(15-12-29)25(32)19-34-20-7-5-4-6-8-20/h4-10,17-18H,11-16,19H2,1-3H3
InChIKeyBDZJIXFHXRVQQJ-UHFFFAOYSA-N
MW476.58 g/mol
LogP3.41
Rot. Bonds7

About 1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone

1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone (PubChem CID 127030160) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is 1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone.

Molecular Properties

Compound Name1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone
PubChem CID127030160
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC Name1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone
SMILESCOc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)COc4ccccc4)CC3)nc1-2
InChIInChI=1S/C27H32N4O4/c1-27(2)23-18-31(28-26(23)22-10-9-21(33-3)17-24(22)35-27)16-13-29-11-14-30(15-12-29)25(32)19-34-20-7-5-4-6-8-20/h4-10,17-18H,11-16,19H2,1-3H3
InChIKeyBDZJIXFHXRVQQJ-UHFFFAOYSA-N
XLogP3.41
TPSA69.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone?
The IUPAC name of 1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone (CID 127030160) is 1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone.
What is the SMILES notation for 1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone?
The canonical SMILES for 1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone is COc1ccc2c(c1)OC(C)(C)c1cn(CCN3CCN(C(=O)COc4ccccc4)CC3)nc1-2.
What is the InChIKey of 1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone?
The InChIKey is BDZJIXFHXRVQQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c1-27(2)23-18-31(28-26(23)22-10-9-21(33-3)17-24(22)35-27)16-13-29-11-14-30(15-12-29)25(32)19-34-20-7-5-4-6-8-20/h4-10,17-18H,11-16,19H2,1-3H3.
What are the key properties of 1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone?
1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone has a molecular weight of 476.58 g/mol, XLogP of 3.41, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(7-methoxy-4,4-dimethylchromeno[4,3-c]pyrazol-2-yl)ethyl]piperazin-1-yl]-2-phenoxyethanone is sourced from PubChem (CID 127030160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).