1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide

C22H25N5O2 — CID 42422305

IUPAC1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide
SMILESCOCCCNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C
InChIInChI=1S/C22H25N5O2/c1-15-19(21(28)23-11-6-12-29-2)14-25-27(15)22-24-13-17-9-5-8-16-7-3-4-10-18(16)20(17)26-22/h3-4,7,10,13-14H,5-6,8-9,11-12H2,1-2H3,(H,23,28)
InChIKeyPPRLCRPTEWKYQT-UHFFFAOYSA-N
MW391.48 g/mol
LogP2.89
Rot. Bonds6

About 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide

1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide (PubChem CID 42422305) has the molecular formula C22H25N5O2 and a molecular weight of 391.48 g/mol. Its IUPAC name is 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide
PubChem CID42422305
Molecular FormulaC22H25N5O2
Molecular Weight391.48 g/mol
Exact Mass391.20
IUPAC Name1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide
SMILESCOCCCNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C
InChIInChI=1S/C22H25N5O2/c1-15-19(21(28)23-11-6-12-29-2)14-25-27(15)22-24-13-17-9-5-8-16-7-3-4-10-18(16)20(17)26-22/h3-4,7,10,13-14H,5-6,8-9,11-12H2,1-2H3,(H,23,28)
InChIKeyPPRLCRPTEWKYQT-UHFFFAOYSA-N
XLogP2.89
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.48
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide?
The IUPAC name of 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide (CID 42422305) is 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide.
What is the SMILES notation for 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide?
The canonical SMILES for 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide is COCCCNC(=O)c1cnn(-c2ncc3c(n2)-c2ccccc2CCC3)c1C.
What is the InChIKey of 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide?
The InChIKey is PPRLCRPTEWKYQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2/c1-15-19(21(28)23-11-6-12-29-2)14-25-27(15)22-24-13-17-9-5-8-16-7-3-4-10-18(16)20(17)26-22/h3-4,7,10,13-14H,5-6,8-9,11-12H2,1-2H3,(H,23,28).
What are the key properties of 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide?
1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide has a molecular weight of 391.48 g/mol, XLogP of 2.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-diazatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaen-4-yl)-N-(3-methoxypropyl)-5-methylpyrazole-4-carboxamide is sourced from PubChem (CID 42422305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).