tert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate

C22H31N5O5 — CID 71850291

IUPACtert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C1CN(C(=O)C2=NN(c3ccccc3)C(C(N)=O)C2)CCO1
InChIInChI=1S/C22H31N5O5/c1-14(24-21(30)32-22(2,3)4)18-13-26(10-11-31-18)20(29)16-12-17(19(23)28)27(25-16)15-8-6-5-7-9-15/h5-9,14,17-18H,10-13H2,1-4H3,(H2,23,28)(H,24,30)
InChIKeyRFFVCYOTQMSWQN-UHFFFAOYSA-N
MW445.52 g/mol
LogP1.25
Rot. Bonds5

About tert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate

tert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate (PubChem CID 71850291) has the molecular formula C22H31N5O5 and a molecular weight of 445.52 g/mol. Its IUPAC name is tert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate
PubChem CID71850291
Molecular FormulaC22H31N5O5
Molecular Weight445.52 g/mol
Exact Mass445.23
IUPAC Nametert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate
SMILESCC(NC(=O)OC(C)(C)C)C1CN(C(=O)C2=NN(c3ccccc3)C(C(N)=O)C2)CCO1
InChIInChI=1S/C22H31N5O5/c1-14(24-21(30)32-22(2,3)4)18-13-26(10-11-31-18)20(29)16-12-17(19(23)28)27(25-16)15-8-6-5-7-9-15/h5-9,14,17-18H,10-13H2,1-4H3,(H2,23,28)(H,24,30)
InChIKeyRFFVCYOTQMSWQN-UHFFFAOYSA-N
XLogP1.25
TPSA126.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate (CID 71850291) is tert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate is CC(NC(=O)OC(C)(C)C)C1CN(C(=O)C2=NN(c3ccccc3)C(C(N)=O)C2)CCO1.
What is the InChIKey of tert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate?
The InChIKey is RFFVCYOTQMSWQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N5O5/c1-14(24-21(30)32-22(2,3)4)18-13-26(10-11-31-18)20(29)16-12-17(19(23)28)27(25-16)15-8-6-5-7-9-15/h5-9,14,17-18H,10-13H2,1-4H3,(H2,23,28)(H,24,30).
What are the key properties of tert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate?
tert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate has a molecular weight of 445.52 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[4-(3-carbamoyl-2-phenyl-3,4-dihydropyrazole-5-carbonyl)morpholin-2-yl]ethyl]carbamate is sourced from PubChem (CID 71850291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).