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

C26H30N4O3 — CID 127034070

IUPAC[4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-phenylmethanone
SMILESCOc1ccc2c(c1)OC(C)(C)c1cnn(CCN3CCN(C(=O)c4ccccc4)CC3)c1-2
InChIInChI=1S/C26H30N4O3/c1-26(2)22-18-27-30(24(22)21-10-9-20(32-3)17-23(21)33-26)16-13-28-11-14-29(15-12-28)25(31)19-7-5-4-6-8-19/h4-10,17-18H,11-16H2,1-3H3
InChIKeyVNHMVXGWVQNAGP-UHFFFAOYSA-N
MW446.55 g/mol
LogP3.64
Rot. Bonds5

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

[4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-phenylmethanone (PubChem CID 127034070) has the molecular formula C26H30N4O3 and a molecular weight of 446.55 g/mol. Its IUPAC name is [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-phenylmethanone
PubChem CID127034070
Molecular FormulaC26H30N4O3
Molecular Weight446.55 g/mol
Exact Mass446.23
IUPAC Name[4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-phenylmethanone
SMILESCOc1ccc2c(c1)OC(C)(C)c1cnn(CCN3CCN(C(=O)c4ccccc4)CC3)c1-2
InChIInChI=1S/C26H30N4O3/c1-26(2)22-18-27-30(24(22)21-10-9-20(32-3)17-23(21)33-26)16-13-28-11-14-29(15-12-28)25(31)19-7-5-4-6-8-19/h4-10,17-18H,11-16H2,1-3H3
InChIKeyVNHMVXGWVQNAGP-UHFFFAOYSA-N
XLogP3.64
TPSA59.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.55
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-phenylmethanone (CID 127034070) is [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-phenylmethanone is COc1ccc2c(c1)OC(C)(C)c1cnn(CCN3CCN(C(=O)c4ccccc4)CC3)c1-2.
What is the InChIKey of [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is VNHMVXGWVQNAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3/c1-26(2)22-18-27-30(24(22)21-10-9-20(32-3)17-23(21)33-26)16-13-28-11-14-29(15-12-28)25(31)19-7-5-4-6-8-19/h4-10,17-18H,11-16H2,1-3H3.
What are the key properties of [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-phenylmethanone?
[4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 446.55 g/mol, XLogP of 3.64, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(7-methoxy-4,4-dimethylchromeno[3,4-d]pyrazol-1-yl)ethyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 127034070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).