1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one

C27H29N5O2 — CID 129024774

IUPAC1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one
SMILESCCCCC(=O)c1cnn(-c2cccc(-c3cccc(CO)c3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C27H29N5O2/c1-3-4-11-26(34)24-15-28-32(27(24)23-14-22(23)25-16-31(2)30-29-25)21-10-6-9-20(13-21)19-8-5-7-18(12-19)17-33/h5-10,12-13,15-16,22-23,33H,3-4,11,14,17H2,1-2H3/t22-,23-/m1/s1
InChIKeyIXEYCQMRUWYSGX-DHIUTWEWSA-N
MW455.56 g/mol
LogP4.80
Rot. Bonds9

About 1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one

1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one (PubChem CID 129024774) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one.

Molecular Properties

Compound Name1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one
PubChem CID129024774
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one
SMILESCCCCC(=O)c1cnn(-c2cccc(-c3cccc(CO)c3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1
InChIInChI=1S/C27H29N5O2/c1-3-4-11-26(34)24-15-28-32(27(24)23-14-22(23)25-16-31(2)30-29-25)21-10-6-9-20(13-21)19-8-5-7-18(12-19)17-33/h5-10,12-13,15-16,22-23,33H,3-4,11,14,17H2,1-2H3/t22-,23-/m1/s1
InChIKeyIXEYCQMRUWYSGX-DHIUTWEWSA-N
XLogP4.80
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one?
The IUPAC name of 1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one (CID 129024774) is 1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one.
What is the SMILES notation for 1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one?
The canonical SMILES for 1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one is CCCCC(=O)c1cnn(-c2cccc(-c3cccc(CO)c3)c2)c1[C@@H]1C[C@H]1c1cn(C)nn1.
What is the InChIKey of 1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one?
The InChIKey is IXEYCQMRUWYSGX-DHIUTWEWSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-3-4-11-26(34)24-15-28-32(27(24)23-14-22(23)25-16-31(2)30-29-25)21-10-6-9-20(13-21)19-8-5-7-18(12-19)17-33/h5-10,12-13,15-16,22-23,33H,3-4,11,14,17H2,1-2H3/t22-,23-/m1/s1.
What are the key properties of 1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one?
1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one has a molecular weight of 455.56 g/mol, XLogP of 4.80, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-[3-(hydroxymethyl)phenyl]phenyl]-5-[(1R,2R)-2-(1-methyltriazol-4-yl)cyclopropyl]pyrazol-4-yl]pentan-1-one is sourced from PubChem (CID 129024774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).