3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide

C25H20Cl2N4O3 — CID 118514621

IUPAC3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide
SMILESCc1c(NC(=O)c2noc3c2CC2C(c4ccccc4-3)C2(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H20Cl2N4O3/c1-13-20(24(33)31(30(13)2)14-8-4-3-5-9-14)28-23(32)21-17-12-18-19(25(18,26)27)15-10-6-7-11-16(15)22(17)34-29-21/h3-11,18-19H,12H2,1-2H3,(H,28,32)
InChIKeyHLCSTHDAGBKQKD-UHFFFAOYSA-N
MW495.37 g/mol
LogP4.84
Rot. Bonds3

About 3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide

3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide (PubChem CID 118514621) has the molecular formula C25H20Cl2N4O3 and a molecular weight of 495.37 g/mol. Its IUPAC name is 3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide.

Molecular Properties

Compound Name3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide
PubChem CID118514621
Molecular FormulaC25H20Cl2N4O3
Molecular Weight495.37 g/mol
Exact Mass494.09
IUPAC Name3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide
SMILESCc1c(NC(=O)c2noc3c2CC2C(c4ccccc4-3)C2(Cl)Cl)c(=O)n(-c2ccccc2)n1C
InChIInChI=1S/C25H20Cl2N4O3/c1-13-20(24(33)31(30(13)2)14-8-4-3-5-9-14)28-23(32)21-17-12-18-19(25(18,26)27)15-10-6-7-11-16(15)22(17)34-29-21/h3-11,18-19H,12H2,1-2H3,(H,28,32)
InChIKeyHLCSTHDAGBKQKD-UHFFFAOYSA-N
XLogP4.84
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide?
The IUPAC name of 3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide (CID 118514621) is 3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide.
What is the SMILES notation for 3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide?
The canonical SMILES for 3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide is Cc1c(NC(=O)c2noc3c2CC2C(c4ccccc4-3)C2(Cl)Cl)c(=O)n(-c2ccccc2)n1C.
What is the InChIKey of 3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide?
The InChIKey is HLCSTHDAGBKQKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20Cl2N4O3/c1-13-20(24(33)31(30(13)2)14-8-4-3-5-9-14)28-23(32)21-17-12-18-19(25(18,26)27)15-10-6-7-11-16(15)22(17)34-29-21/h3-11,18-19H,12H2,1-2H3,(H,28,32).
What are the key properties of 3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide?
3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide has a molecular weight of 495.37 g/mol, XLogP of 4.84, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dichloro-N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-9-oxa-8-azatetracyclo[9.4.0.02,4.06,10]pentadeca-1(15),6(10),7,11,13-pentaene-7-carboxamide is sourced from PubChem (CID 118514621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).