tert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate

C21H29N5O5 — CID 144629328

IUPACtert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate
SMILESCc1c(OCC2CN(C(=O)OC(C)(C)C)CCO2)nn(-c2ccccc2)c1NC(N)=O
InChIInChI=1S/C21H29N5O5/c1-14-17(23-19(22)27)26(15-8-6-5-7-9-15)24-18(14)30-13-16-12-25(10-11-29-16)20(28)31-21(2,3)4/h5-9,16H,10-13H2,1-4H3,(H3,22,23,27)
InChIKeyXQGYJHXCIBHTKT-UHFFFAOYSA-N
MW431.49 g/mol
LogP2.69
Rot. Bonds5

About tert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate

tert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate (PubChem CID 144629328) has the molecular formula C21H29N5O5 and a molecular weight of 431.49 g/mol. Its IUPAC name is tert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate
PubChem CID144629328
Molecular FormulaC21H29N5O5
Molecular Weight431.49 g/mol
Exact Mass431.22
IUPAC Nametert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate
SMILESCc1c(OCC2CN(C(=O)OC(C)(C)C)CCO2)nn(-c2ccccc2)c1NC(N)=O
InChIInChI=1S/C21H29N5O5/c1-14-17(23-19(22)27)26(15-8-6-5-7-9-15)24-18(14)30-13-16-12-25(10-11-29-16)20(28)31-21(2,3)4/h5-9,16H,10-13H2,1-4H3,(H3,22,23,27)
InChIKeyXQGYJHXCIBHTKT-UHFFFAOYSA-N
XLogP2.69
TPSA120.94 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.49
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[4-methyl-3-[(4-methylmorpholin-2-yl)methoxy]-1-phenylpyrazol-5-yl]urea
CID 144629265
tert-butyl (2R)-2-[[4-chloro-5-(phenoxycarbonylamino)-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate
CID 90156673
tert-butyl (2R)-2-[[4-chloro-5-[[(1R,2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]carbamoylamino]-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate
CID 90169141
tert-butyl 2-[(2-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567725
[3-[(2S)-2-hydroxypropoxy]-4-methyl-1-phenylpyrazol-5-yl]urea
CID 71041411
1-[(2R)-2-hydroxyspiro[1,2-dihydroindene-3,1'-cyclopropane]-1-yl]-3-[4-methyl-3-[[(2R)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-yl]urea
CID 158448195
4-methyl-3-[[(2S)-4-methylmorpholin-2-yl]methoxy]-1-phenylpyrazol-5-amine
CID 90156571
tert-butyl 2-[(4-bromophenoxy)methyl]morpholine-4-carboxylate
CID 102567737
tert-butyl 4-[4-methyl-1-phenyl-5-(2,2,2-trichloroethoxycarbonylamino)pyrazol-3-yl]piperidine-1-carboxylate
CID 90155913
tert-butyl 2-[(benzylamino)methyl]morpholine-4-carboxylate
CID 24730238
tert-butyl 2-[(2-hydroxyphenyl)methyl]morpholine-4-carboxylate
CID 77221533
tert-butyl (2S)-2-[(7-chloropyrido[3,4-b]pyrazin-5-yl)oxymethyl]morpholine-4-carboxylate
CID 86706987

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate?
The IUPAC name of tert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate (CID 144629328) is tert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate is Cc1c(OCC2CN(C(=O)OC(C)(C)C)CCO2)nn(-c2ccccc2)c1NC(N)=O.
What is the InChIKey of tert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate?
The InChIKey is XQGYJHXCIBHTKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O5/c1-14-17(23-19(22)27)26(15-8-6-5-7-9-15)24-18(14)30-13-16-12-25(10-11-29-16)20(28)31-21(2,3)4/h5-9,16H,10-13H2,1-4H3,(H3,22,23,27).
What are the key properties of tert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate?
tert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate has a molecular weight of 431.49 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(carbamoylamino)-4-methyl-1-phenylpyrazol-3-yl]oxymethyl]morpholine-4-carboxylate is sourced from PubChem (CID 144629328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).