N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide

C18H24N4O2 — CID 110202545

IUPACN-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
SMILESCc1cc(CN2C[C@@H](CO)[C@H](NC(=O)c3ccccc3)C2)n(C)n1
InChIInChI=1S/C18H24N4O2/c1-13-8-16(21(2)20-13)10-22-9-15(12-23)17(11-22)19-18(24)14-6-4-3-5-7-14/h3-8,15,17,23H,9-12H2,1-2H3,(H,19,24)/t15-,17+/m0/s1
InChIKeyIOIJGVSWKJJITN-DOTOQJQBSA-N
MW328.42 g/mol
LogP0.95
Rot. Bonds5

About N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide

N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide (PubChem CID 110202545) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
PubChem CID110202545
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC NameN-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide
SMILESCc1cc(CN2C[C@@H](CO)[C@H](NC(=O)c3ccccc3)C2)n(C)n1
InChIInChI=1S/C18H24N4O2/c1-13-8-16(21(2)20-13)10-22-9-15(12-23)17(11-22)19-18(24)14-6-4-3-5-7-14/h3-8,15,17,23H,9-12H2,1-2H3,(H,19,24)/t15-,17+/m0/s1
InChIKeyIOIJGVSWKJJITN-DOTOQJQBSA-N
XLogP0.95
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
The IUPAC name of N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide (CID 110202545) is N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide.
What is the SMILES notation for N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
The canonical SMILES for N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide is Cc1cc(CN2C[C@@H](CO)[C@H](NC(=O)c3ccccc3)C2)n(C)n1.
What is the InChIKey of N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
The InChIKey is IOIJGVSWKJJITN-DOTOQJQBSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-13-8-16(21(2)20-13)10-22-9-15(12-23)17(11-22)19-18(24)14-6-4-3-5-7-14/h3-8,15,17,23H,9-12H2,1-2H3,(H,19,24)/t15-,17+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide?
N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide has a molecular weight of 328.42 g/mol, XLogP of 0.95, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]benzamide is sourced from PubChem (CID 110202545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).