3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide

C25H28N4O4 — CID 134325393

IUPAC3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(OC3CC(CO)(CO)C3)c2)c1
InChIInChI=1S/C25H28N4O4/c1-16-2-3-17(24(32)28-19-4-5-19)6-23(16)18-10-27-29(13-18)20-7-21(12-26-11-20)33-22-8-25(9-22,14-30)15-31/h2-3,6-7,10-13,19,22,30-31H,4-5,8-9,14-15H2,1H3,(H,28,32)
InChIKeyUIWSSKAORPPXIO-UHFFFAOYSA-N
MW448.52 g/mol
LogP2.65
Rot. Bonds8

About 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide

3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 134325393) has the molecular formula C25H28N4O4 and a molecular weight of 448.52 g/mol. Its IUPAC name is 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
PubChem CID134325393
Molecular FormulaC25H28N4O4
Molecular Weight448.52 g/mol
Exact Mass448.21
IUPAC Name3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(OC3CC(CO)(CO)C3)c2)c1
InChIInChI=1S/C25H28N4O4/c1-16-2-3-17(24(32)28-19-4-5-19)6-23(16)18-10-27-29(13-18)20-7-21(12-26-11-20)33-22-8-25(9-22,14-30)15-31/h2-3,6-7,10-13,19,22,30-31H,4-5,8-9,14-15H2,1H3,(H,28,32)
InChIKeyUIWSSKAORPPXIO-UHFFFAOYSA-N
XLogP2.65
TPSA109.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide (CID 134325393) is 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1-c1cnn(-c2cncc(OC3CC(CO)(CO)C3)c2)c1.
What is the InChIKey of 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is UIWSSKAORPPXIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4/c1-16-2-3-17(24(32)28-19-4-5-19)6-23(16)18-10-27-29(13-18)20-7-21(12-26-11-20)33-22-8-25(9-22,14-30)15-31/h2-3,6-7,10-13,19,22,30-31H,4-5,8-9,14-15H2,1H3,(H,28,32).
What are the key properties of 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide?
3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 448.52 g/mol, XLogP of 2.65, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[5-[3,3-bis(hydroxymethyl)cyclobutyl]oxy-3-pyridinyl]pyrazol-4-yl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 134325393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).