[8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone

C28H29ClFN5O4 — CID 118615263

IUPAC[8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
SMILESC=C/C(=C\C(=C)F)n1nc(C(=O)N2CCOCC2(C)C)c2c1-c1cc(-c3nn(C)cc3Cl)c(OC)cc1OC2
InChIInChI=1S/C28H29ClFN5O4/c1-7-17(10-16(2)30)35-26-19-11-18(24-21(29)13-33(5)31-24)22(37-6)12-23(19)39-14-20(26)25(32-35)27(36)34-8-9-38-15-28(34,3)4/h7,10-13H,1-2,8-9,14-15H2,3-6H3/b17-10+
InChIKeyPRDNDFSSEBYISM-LICLKQGHSA-N
MW554.02 g/mol
LogP5.27
Rot. Bonds6

About [8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone

[8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone (PubChem CID 118615263) has the molecular formula C28H29ClFN5O4 and a molecular weight of 554.02 g/mol. Its IUPAC name is [8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone.

Molecular Properties

Compound Name[8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
PubChem CID118615263
Molecular FormulaC28H29ClFN5O4
Molecular Weight554.02 g/mol
Exact Mass553.19
IUPAC Name[8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone
SMILESC=C/C(=C\C(=C)F)n1nc(C(=O)N2CCOCC2(C)C)c2c1-c1cc(-c3nn(C)cc3Cl)c(OC)cc1OC2
InChIInChI=1S/C28H29ClFN5O4/c1-7-17(10-16(2)30)35-26-19-11-18(24-21(29)13-33(5)31-24)22(37-6)12-23(19)39-14-20(26)25(32-35)27(36)34-8-9-38-15-28(34,3)4/h7,10-13H,1-2,8-9,14-15H2,3-6H3/b17-10+
InChIKeyPRDNDFSSEBYISM-LICLKQGHSA-N
XLogP5.27
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.02
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?
The IUPAC name of [8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone (CID 118615263) is [8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone.
What is the SMILES notation for [8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?
The canonical SMILES for [8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone is C=C/C(=C\C(=C)F)n1nc(C(=O)N2CCOCC2(C)C)c2c1-c1cc(-c3nn(C)cc3Cl)c(OC)cc1OC2.
What is the InChIKey of [8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?
The InChIKey is PRDNDFSSEBYISM-LICLKQGHSA-N. The full InChI is InChI=1S/C28H29ClFN5O4/c1-7-17(10-16(2)30)35-26-19-11-18(24-21(29)13-33(5)31-24)22(37-6)12-23(19)39-14-20(26)25(32-35)27(36)34-8-9-38-15-28(34,3)4/h7,10-13H,1-2,8-9,14-15H2,3-6H3/b17-10+.
What are the key properties of [8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone?
[8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone has a molecular weight of 554.02 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-(4-chloro-1-methylpyrazol-3-yl)-1-[(3E)-5-fluorohexa-1,3,5-trien-3-yl]-7-methoxy-4H-chromeno[3,4-d]pyrazol-3-yl]-(3,3-dimethylmorpholin-4-yl)methanone is sourced from PubChem (CID 118615263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).