1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one

C33H37N5O3 — CID 158998251

IUPAC1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one
SMILESCOc1cc(OCC2CC2)cc(C(=O)CC(C)C2CCN(c3ccnc(-c4cccc(-n5cccn5)c4)n3)CC2)c1
InChIInChI=1S/C33H37N5O3/c1-23(17-31(39)27-19-29(40-2)21-30(20-27)41-22-24-7-8-24)25-10-15-37(16-11-25)32-9-13-34-33(36-32)26-5-3-6-28(18-26)38-14-4-12-35-38/h3-6,9,12-14,18-21,23-25H,7-8,10-11,15-17,22H2,1-2H3
InChIKeyJRACQWITJGXYJF-UHFFFAOYSA-N
MW551.69 g/mol
LogP6.25
Rot. Bonds11

About 1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one

1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one (PubChem CID 158998251) has the molecular formula C33H37N5O3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one.

Molecular Properties

Compound Name1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one
PubChem CID158998251
Molecular FormulaC33H37N5O3
Molecular Weight551.69 g/mol
Exact Mass551.29
IUPAC Name1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one
SMILESCOc1cc(OCC2CC2)cc(C(=O)CC(C)C2CCN(c3ccnc(-c4cccc(-n5cccn5)c4)n3)CC2)c1
InChIInChI=1S/C33H37N5O3/c1-23(17-31(39)27-19-29(40-2)21-30(20-27)41-22-24-7-8-24)25-10-15-37(16-11-25)32-9-13-34-33(36-32)26-5-3-6-28(18-26)38-14-4-12-35-38/h3-6,9,12-14,18-21,23-25H,7-8,10-11,15-17,22H2,1-2H3
InChIKeyJRACQWITJGXYJF-UHFFFAOYSA-N
XLogP6.25
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one?
The IUPAC name of 1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one (CID 158998251) is 1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one.
What is the SMILES notation for 1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one?
The canonical SMILES for 1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one is COc1cc(OCC2CC2)cc(C(=O)CC(C)C2CCN(c3ccnc(-c4cccc(-n5cccn5)c4)n3)CC2)c1.
What is the InChIKey of 1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one?
The InChIKey is JRACQWITJGXYJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37N5O3/c1-23(17-31(39)27-19-29(40-2)21-30(20-27)41-22-24-7-8-24)25-10-15-37(16-11-25)32-9-13-34-33(36-32)26-5-3-6-28(18-26)38-14-4-12-35-38/h3-6,9,12-14,18-21,23-25H,7-8,10-11,15-17,22H2,1-2H3.
What are the key properties of 1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one?
1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one has a molecular weight of 551.69 g/mol, XLogP of 6.25, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyclopropylmethoxy)-5-methoxyphenyl]-3-[1-[2-(3-pyrazol-1-ylphenyl)pyrimidin-4-yl]piperidin-4-yl]butan-1-one is sourced from PubChem (CID 158998251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).