tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate

C26H33N5O4 — CID 97185504

IUPACtert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESC[C@H]1CN(c2ccc(CNC(=O)C3=NN(c4ccccc4)[C@H](C(=O)OC(C)(C)C)C3)cn2)CCO1
InChIInChI=1S/C26H33N5O4/c1-18-17-30(12-13-34-18)23-11-10-19(15-27-23)16-28-24(32)21-14-22(25(33)35-26(2,3)4)31(29-21)20-8-6-5-7-9-20/h5-11,15,18,22H,12-14,16-17H2,1-4H3,(H,28,32)/t18-,22-/m0/s1
InChIKeyNQIZBUIHGQIORN-AVRDEDQJSA-N
MW479.58 g/mol
LogP2.90
Rot. Bonds6

About tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate

tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate (PubChem CID 97185504) has the molecular formula C26H33N5O4 and a molecular weight of 479.58 g/mol. Its IUPAC name is tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
PubChem CID97185504
Molecular FormulaC26H33N5O4
Molecular Weight479.58 g/mol
Exact Mass479.25
IUPAC Nametert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate
SMILESC[C@H]1CN(c2ccc(CNC(=O)C3=NN(c4ccccc4)[C@H](C(=O)OC(C)(C)C)C3)cn2)CCO1
InChIInChI=1S/C26H33N5O4/c1-18-17-30(12-13-34-18)23-11-10-19(15-27-23)16-28-24(32)21-14-22(25(33)35-26(2,3)4)31(29-21)20-8-6-5-7-9-20/h5-11,15,18,22H,12-14,16-17H2,1-4H3,(H,28,32)/t18-,22-/m0/s1
InChIKeyNQIZBUIHGQIORN-AVRDEDQJSA-N
XLogP2.90
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.58
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
The IUPAC name of tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate (CID 97185504) is tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate is C[C@H]1CN(c2ccc(CNC(=O)C3=NN(c4ccccc4)[C@H](C(=O)OC(C)(C)C)C3)cn2)CCO1.
What is the InChIKey of tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
The InChIKey is NQIZBUIHGQIORN-AVRDEDQJSA-N. The full InChI is InChI=1S/C26H33N5O4/c1-18-17-30(12-13-34-18)23-11-10-19(15-27-23)16-28-24(32)21-14-22(25(33)35-26(2,3)4)31(29-21)20-8-6-5-7-9-20/h5-11,15,18,22H,12-14,16-17H2,1-4H3,(H,28,32)/t18-,22-/m0/s1.
What are the key properties of tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate?
tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate has a molecular weight of 479.58 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-5-[[6-[(2S)-2-methylmorpholin-4-yl]-3-pyridinyl]methylcarbamoyl]-2-phenyl-3,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 97185504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).