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

C16H26N4O2 — CID 110202584

IUPACN-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide
SMILESCc1cc(CN2C[C@@H](CO)[C@H](NC(=O)C3CCC3)C2)n(C)n1
InChIInChI=1S/C16H26N4O2/c1-11-6-14(19(2)18-11)8-20-7-13(10-21)15(9-20)17-16(22)12-4-3-5-12/h6,12-13,15,21H,3-5,7-10H2,1-2H3,(H,17,22)/t13-,15+/m0/s1
InChIKeyZNJXFLHHUDPRCG-DZGCQCFKSA-N
MW306.41 g/mol
LogP0.44
Rot. Bonds5

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

N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide (PubChem CID 110202584) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide
PubChem CID110202584
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC NameN-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide
SMILESCc1cc(CN2C[C@@H](CO)[C@H](NC(=O)C3CCC3)C2)n(C)n1
InChIInChI=1S/C16H26N4O2/c1-11-6-14(19(2)18-11)8-20-7-13(10-21)15(9-20)17-16(22)12-4-3-5-12/h6,12-13,15,21H,3-5,7-10H2,1-2H3,(H,17,22)/t13-,15+/m0/s1
InChIKeyZNJXFLHHUDPRCG-DZGCQCFKSA-N
XLogP0.44
TPSA70.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 50.44
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]cyclobutanecarboxamide?
The IUPAC name of N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide (CID 110202584) is N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide.
What is the SMILES notation for N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide?
The canonical SMILES for N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide is Cc1cc(CN2C[C@@H](CO)[C@H](NC(=O)C3CCC3)C2)n(C)n1.
What is the InChIKey of N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide?
The InChIKey is ZNJXFLHHUDPRCG-DZGCQCFKSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-11-6-14(19(2)18-11)8-20-7-13(10-21)15(9-20)17-16(22)12-4-3-5-12/h6,12-13,15,21H,3-5,7-10H2,1-2H3,(H,17,22)/t13-,15+/m0/s1.
What are the key properties of N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide?
N-[(3S,4R)-1-[(2,5-dimethylpyrazol-3-yl)methyl]-4-(hydroxymethyl)pyrrolidin-3-yl]cyclobutanecarboxamide has a molecular weight of 306.41 g/mol, XLogP of 0.44, 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]cyclobutanecarboxamide is sourced from PubChem (CID 110202584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).