N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide

C17H23N3O3 — CID 70736252

IUPACN-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)N[C@@H](CO)[C@@H](O)c2ccccc2)n(C)n1
InChIInChI=1S/C17H23N3O3/c1-3-7-13-10-15(20(2)19-13)17(23)18-14(11-21)16(22)12-8-5-4-6-9-12/h4-6,8-10,14,16,21-22H,3,7,11H2,1-2H3,(H,18,23)/t14-,16-/m0/s1
InChIKeyAVFAXSVLBUXJLO-HOCLYGCPSA-N
MW317.39 g/mol
LogP1.20
Rot. Bonds7

About N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide

N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide (PubChem CID 70736252) has the molecular formula C17H23N3O3 and a molecular weight of 317.39 g/mol. Its IUPAC name is N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide
PubChem CID70736252
Molecular FormulaC17H23N3O3
Molecular Weight317.39 g/mol
Exact Mass317.17
IUPAC NameN-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide
SMILESCCCc1cc(C(=O)N[C@@H](CO)[C@@H](O)c2ccccc2)n(C)n1
InChIInChI=1S/C17H23N3O3/c1-3-7-13-10-15(20(2)19-13)17(23)18-14(11-21)16(22)12-8-5-4-6-9-12/h4-6,8-10,14,16,21-22H,3,7,11H2,1-2H3,(H,18,23)/t14-,16-/m0/s1
InChIKeyAVFAXSVLBUXJLO-HOCLYGCPSA-N
XLogP1.20
TPSA87.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide?
The IUPAC name of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide (CID 70736252) is N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide.
What is the SMILES notation for N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide?
The canonical SMILES for N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide is CCCc1cc(C(=O)N[C@@H](CO)[C@@H](O)c2ccccc2)n(C)n1.
What is the InChIKey of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide?
The InChIKey is AVFAXSVLBUXJLO-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H23N3O3/c1-3-7-13-10-15(20(2)19-13)17(23)18-14(11-21)16(22)12-8-5-4-6-9-12/h4-6,8-10,14,16,21-22H,3,7,11H2,1-2H3,(H,18,23)/t14-,16-/m0/s1.
What are the key properties of N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide?
N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide has a molecular weight of 317.39 g/mol, XLogP of 1.20, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-1,3-dihydroxy-1-phenylpropan-2-yl]-1-methyl-3-propylpyrazole-5-carboxamide is sourced from PubChem (CID 70736252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).