21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one

C25H27ClN4O5 — CID 133071745

IUPAC21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
SMILESO=C1CN(C(=O)CCCn2cccn2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1
InChIInChI=1S/C25H27ClN4O5/c26-19-8-9-21-20(17-19)28-24(31)18-29(25(32)7-3-11-30-12-4-10-27-30)13-14-33-15-16-34-22-5-1-2-6-23(22)35-21/h1-2,4-6,8-10,12,17H,3,7,11,13-16,18H2,(H,28,31)
InChIKeyZMWRPOLDIJOCBC-UHFFFAOYSA-N
MW498.97 g/mol
LogP3.99
Rot. Bonds4

About 21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one

21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one (PubChem CID 133071745) has the molecular formula C25H27ClN4O5 and a molecular weight of 498.97 g/mol. Its IUPAC name is 21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one.

Molecular Properties

Compound Name21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
PubChem CID133071745
Molecular FormulaC25H27ClN4O5
Molecular Weight498.97 g/mol
Exact Mass498.17
IUPAC Name21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one
SMILESO=C1CN(C(=O)CCCn2cccn2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1
InChIInChI=1S/C25H27ClN4O5/c26-19-8-9-21-20(17-19)28-24(31)18-29(25(32)7-3-11-30-12-4-10-27-30)13-14-33-15-16-34-22-5-1-2-6-23(22)35-21/h1-2,4-6,8-10,12,17H,3,7,11,13-16,18H2,(H,28,31)
InChIKeyZMWRPOLDIJOCBC-UHFFFAOYSA-N
XLogP3.99
TPSA94.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.97
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The IUPAC name of 21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one (CID 133071745) is 21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one.
What is the SMILES notation for 21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The canonical SMILES for 21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one is O=C1CN(C(=O)CCCn2cccn2)CCOCCOc2ccccc2Oc2ccc(Cl)cc2N1.
What is the InChIKey of 21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
The InChIKey is ZMWRPOLDIJOCBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN4O5/c26-19-8-9-21-20(17-19)28-24(31)18-29(25(32)7-3-11-30-12-4-10-27-30)13-14-33-15-16-34-22-5-1-2-6-23(22)35-21/h1-2,4-6,8-10,12,17H,3,7,11,13-16,18H2,(H,28,31).
What are the key properties of 21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one?
21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one has a molecular weight of 498.97 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 21-chloro-15-(4-pyrazol-1-ylbutanoyl)-2,9,12-trioxa-15,18-diazatricyclo[17.4.0.03,8]tricosa-1(19),3,5,7,20,22-hexaen-17-one is sourced from PubChem (CID 133071745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).