3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide

C22H27N5O2 — CID 162642867

IUPAC3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H27N5O2/c1-21(2,3)18-13-17(27(4)26-18)20(29)24-16(12-15-8-6-5-7-9-15)19(28)25-22(14-23)10-11-22/h5-9,13,16H,10-12H2,1-4H3,(H,24,29)(H,25,28)/t16-/m0/s1
InChIKeyFWDHQPCCEQRRCZ-INIZCTEOSA-N
MW393.49 g/mol
LogP2.23
Rot. Bonds6

About 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide

3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide (PubChem CID 162642867) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide.

Molecular Properties

Compound Name3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide
PubChem CID162642867
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide
SMILESCn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(C#N)CC1
InChIInChI=1S/C22H27N5O2/c1-21(2,3)18-13-17(27(4)26-18)20(29)24-16(12-15-8-6-5-7-9-15)19(28)25-22(14-23)10-11-22/h5-9,13,16H,10-12H2,1-4H3,(H,24,29)(H,25,28)/t16-/m0/s1
InChIKeyFWDHQPCCEQRRCZ-INIZCTEOSA-N
XLogP2.23
TPSA99.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide?
The IUPAC name of 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide (CID 162642867) is 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide.
What is the SMILES notation for 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide?
The canonical SMILES for 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide is Cn1nc(C(C)(C)C)cc1C(=O)N[C@@H](Cc1ccccc1)C(=O)NC1(C#N)CC1.
What is the InChIKey of 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide?
The InChIKey is FWDHQPCCEQRRCZ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-21(2,3)18-13-17(27(4)26-18)20(29)24-16(12-15-8-6-5-7-9-15)19(28)25-22(14-23)10-11-22/h5-9,13,16H,10-12H2,1-4H3,(H,24,29)(H,25,28)/t16-/m0/s1.
What are the key properties of 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide?
3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide has a molecular weight of 393.49 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-N-[(2S)-1-[(1-cyanocyclopropyl)amino]-1-oxo-3-phenylpropan-2-yl]-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 162642867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).