(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid

C18H28N4O4 — CID 154918874

IUPAC(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid
SMILESCc1cc(C[C@@H]2CN(Cc3cc(C(C)(C)C)n[nH]3)C[C@H]2O)on1.O=CO
InChIInChI=1S/C17H26N4O2.CH2O2/c1-11-5-14(23-20-11)6-12-8-21(10-15(12)22)9-13-7-16(19-18-13)17(2,3)4;2-1-3/h5,7,12,15,22H,6,8-10H2,1-4H3,(H,18,19);1H,(H,2,3)/t12-,15-;/m1./s1
InChIKeyTZYQJVPZYNRYGW-XRZFDKQNSA-N
MW364.45 g/mol
LogP1.74
Rot. Bonds4

About (3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid

(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid (PubChem CID 154918874) has the molecular formula C18H28N4O4 and a molecular weight of 364.45 g/mol. Its IUPAC name is (3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid.

Molecular Properties

Compound Name(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid
PubChem CID154918874
Molecular FormulaC18H28N4O4
Molecular Weight364.45 g/mol
Exact Mass364.21
IUPAC Name(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid
SMILESCc1cc(C[C@@H]2CN(Cc3cc(C(C)(C)C)n[nH]3)C[C@H]2O)on1.O=CO
InChIInChI=1S/C17H26N4O2.CH2O2/c1-11-5-14(23-20-11)6-12-8-21(10-15(12)22)9-13-7-16(19-18-13)17(2,3)4;2-1-3/h5,7,12,15,22H,6,8-10H2,1-4H3,(H,18,19);1H,(H,2,3)/t12-,15-;/m1./s1
InChIKeyTZYQJVPZYNRYGW-XRZFDKQNSA-N
XLogP1.74
TPSA115.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid?
The IUPAC name of (3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid (CID 154918874) is (3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid.
What is the SMILES notation for (3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid?
The canonical SMILES for (3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid is Cc1cc(C[C@@H]2CN(Cc3cc(C(C)(C)C)n[nH]3)C[C@H]2O)on1.O=CO.
What is the InChIKey of (3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid?
The InChIKey is TZYQJVPZYNRYGW-XRZFDKQNSA-N. The full InChI is InChI=1S/C17H26N4O2.CH2O2/c1-11-5-14(23-20-11)6-12-8-21(10-15(12)22)9-13-7-16(19-18-13)17(2,3)4;2-1-3/h5,7,12,15,22H,6,8-10H2,1-4H3,(H,18,19);1H,(H,2,3)/t12-,15-;/m1./s1.
What are the key properties of (3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid?
(3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid has a molecular weight of 364.45 g/mol, XLogP of 1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-1-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-4-[(3-methyl-1,2-oxazol-5-yl)methyl]pyrrolidin-3-ol;formic acid is sourced from PubChem (CID 154918874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).