1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione

C18H24N4O2 — CID 167091108

IUPAC1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2c1=CC(C)(C(C)(C)C)C=CC=2
InChIInChI=1S/C18H24N4O2/c1-17(2,3)18(4)9-6-7-12-13(11-18)21(5)20-15(12)22-10-8-14(23)19-16(22)24/h6-7,9,11H,8,10H2,1-5H3,(H,19,23,24)
InChIKeyCGKPCRRPKDMJOX-UHFFFAOYSA-N
MW328.42 g/mol
LogP1.05
Rot. Bonds1

About 1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione

1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione (PubChem CID 167091108) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione.

Molecular Properties

Compound Name1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione
PubChem CID167091108
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione
SMILESCn1nc(N2CCC(=O)NC2=O)c2c1=CC(C)(C(C)(C)C)C=CC=2
InChIInChI=1S/C18H24N4O2/c1-17(2,3)18(4)9-6-7-12-13(11-18)21(5)20-15(12)22-10-8-14(23)19-16(22)24/h6-7,9,11H,8,10H2,1-5H3,(H,19,23,24)
InChIKeyCGKPCRRPKDMJOX-UHFFFAOYSA-N
XLogP1.05
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione?
The IUPAC name of 1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione (CID 167091108) is 1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione.
What is the SMILES notation for 1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione?
The canonical SMILES for 1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione is Cn1nc(N2CCC(=O)NC2=O)c2c1=CC(C)(C(C)(C)C)C=CC=2.
What is the InChIKey of 1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione?
The InChIKey is CGKPCRRPKDMJOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-17(2,3)18(4)9-6-7-12-13(11-18)21(5)20-15(12)22-10-8-14(23)19-16(22)24/h6-7,9,11H,8,10H2,1-5H3,(H,19,23,24).
What are the key properties of 1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione?
1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione has a molecular weight of 328.42 g/mol, XLogP of 1.05, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-tert-butyl-1,7-dimethylcyclohepta[c]pyrazol-3-yl)-1,3-diazinane-2,4-dione is sourced from PubChem (CID 167091108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).