3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate

C25H29FN4O4 — CID 59819728

IUPAC3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate
SMILESO=C(Nc1cccc(CC(=O)N2CCC(c3ccc(F)cc3)=N2)c1)OCCCN1CCOCC1
InChIInChI=1S/C25H29FN4O4/c26-21-7-5-20(6-8-21)23-9-11-30(28-23)24(31)18-19-3-1-4-22(17-19)27-25(32)34-14-2-10-29-12-15-33-16-13-29/h1,3-8,17H,2,9-16,18H2,(H,27,32)
InChIKeySJCXNRZOUXNGAP-UHFFFAOYSA-N
MW468.53 g/mol
LogP3.28
Rot. Bonds8

About 3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate

3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate (PubChem CID 59819728) has the molecular formula C25H29FN4O4 and a molecular weight of 468.53 g/mol. Its IUPAC name is 3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate.

Molecular Properties

Compound Name3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate
PubChem CID59819728
Molecular FormulaC25H29FN4O4
Molecular Weight468.53 g/mol
Exact Mass468.22
IUPAC Name3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate
SMILESO=C(Nc1cccc(CC(=O)N2CCC(c3ccc(F)cc3)=N2)c1)OCCCN1CCOCC1
InChIInChI=1S/C25H29FN4O4/c26-21-7-5-20(6-8-21)23-9-11-30(28-23)24(31)18-19-3-1-4-22(17-19)27-25(32)34-14-2-10-29-12-15-33-16-13-29/h1,3-8,17H,2,9-16,18H2,(H,27,32)
InChIKeySJCXNRZOUXNGAP-UHFFFAOYSA-N
XLogP3.28
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.53
LogP ≤ 53.28
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 3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate?
The IUPAC name of 3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate (CID 59819728) is 3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate.
What is the SMILES notation for 3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate?
The canonical SMILES for 3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate is O=C(Nc1cccc(CC(=O)N2CCC(c3ccc(F)cc3)=N2)c1)OCCCN1CCOCC1.
What is the InChIKey of 3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate?
The InChIKey is SJCXNRZOUXNGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29FN4O4/c26-21-7-5-20(6-8-21)23-9-11-30(28-23)24(31)18-19-3-1-4-22(17-19)27-25(32)34-14-2-10-29-12-15-33-16-13-29/h1,3-8,17H,2,9-16,18H2,(H,27,32).
What are the key properties of 3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate?
3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate has a molecular weight of 468.53 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-morpholin-4-ylpropyl N-[3-[2-[5-(4-fluorophenyl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl]phenyl]carbamate is sourced from PubChem (CID 59819728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).