N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide

C22H22N6O3 — CID 170452478

IUPACN-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide
SMILESN#CCNC(=O)[C@H](Cc1nc2ccccc2o1)NC(=O)c1cc(C2CC2)nn1C1CC1
InChIInChI=1S/C22H22N6O3/c23-9-10-24-21(29)17(12-20-25-15-3-1-2-4-19(15)31-20)26-22(30)18-11-16(13-5-6-13)27-28(18)14-7-8-14/h1-4,11,13-14,17H,5-8,10,12H2,(H,24,29)(H,26,30)/t17-/m0/s1
InChIKeyCOJCVQLBEPHLRM-KRWDZBQOSA-N
MW418.46 g/mol
LogP2.22
Rot. Bonds8

About N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide

N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide (PubChem CID 170452478) has the molecular formula C22H22N6O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide
PubChem CID170452478
Molecular FormulaC22H22N6O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC NameN-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide
SMILESN#CCNC(=O)[C@H](Cc1nc2ccccc2o1)NC(=O)c1cc(C2CC2)nn1C1CC1
InChIInChI=1S/C22H22N6O3/c23-9-10-24-21(29)17(12-20-25-15-3-1-2-4-19(15)31-20)26-22(30)18-11-16(13-5-6-13)27-28(18)14-7-8-14/h1-4,11,13-14,17H,5-8,10,12H2,(H,24,29)(H,26,30)/t17-/m0/s1
InChIKeyCOJCVQLBEPHLRM-KRWDZBQOSA-N
XLogP2.22
TPSA125.84 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.46
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide?
The IUPAC name of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide (CID 170452478) is N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide?
The canonical SMILES for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide is N#CCNC(=O)[C@H](Cc1nc2ccccc2o1)NC(=O)c1cc(C2CC2)nn1C1CC1.
What is the InChIKey of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide?
The InChIKey is COJCVQLBEPHLRM-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H22N6O3/c23-9-10-24-21(29)17(12-20-25-15-3-1-2-4-19(15)31-20)26-22(30)18-11-16(13-5-6-13)27-28(18)14-7-8-14/h1-4,11,13-14,17H,5-8,10,12H2,(H,24,29)(H,26,30)/t17-/m0/s1.
What are the key properties of N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide?
N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide has a molecular weight of 418.46 g/mol, XLogP of 2.22, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-(1,3-benzoxazol-2-yl)-1-(cyanomethylamino)-1-oxopropan-2-yl]-1,3-dicyclopropylpyrazole-5-carboxamide is sourced from PubChem (CID 170452478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).