1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one

C31H35N5O4 — CID 147048517

IUPAC1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cccc3c2OCO3)C1
InChIInChI=1S/C31H35N5O4/c1-21-28(36(24-8-5-4-6-9-24)33-30(21)23-16-32-34(2)17-23)15-25(37)14-22-18-35(12-13-38-3)19-27(22)26-10-7-11-29-31(26)40-20-39-29/h4-11,16-17,22,27H,12-15,18-20H2,1-3H3/t22-,27-/m1/s1
InChIKeyBAVUOICYAYIBAF-AJTFRIOCSA-N
MW541.65 g/mol
LogP4.17
Rot. Bonds10

About 1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one

1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one (PubChem CID 147048517) has the molecular formula C31H35N5O4 and a molecular weight of 541.65 g/mol. Its IUPAC name is 1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one
PubChem CID147048517
Molecular FormulaC31H35N5O4
Molecular Weight541.65 g/mol
Exact Mass541.27
IUPAC Name1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one
SMILESCOCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cccc3c2OCO3)C1
InChIInChI=1S/C31H35N5O4/c1-21-28(36(24-8-5-4-6-9-24)33-30(21)23-16-32-34(2)17-23)15-25(37)14-22-18-35(12-13-38-3)19-27(22)26-10-7-11-29-31(26)40-20-39-29/h4-11,16-17,22,27H,12-15,18-20H2,1-3H3/t22-,27-/m1/s1
InChIKeyBAVUOICYAYIBAF-AJTFRIOCSA-N
XLogP4.17
TPSA83.64 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.65
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

1-[(3S,4R)-4-(2,5-difluoro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one
CID 148825639
1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one
CID 160622280
N-[(3S,4R)-1-(2-methoxyethyl)-4-(3-phenylphenyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
CID 147346876
1-[(3S,4R)-4-(5,6-difluoro-3-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(2-methylpyrimidin-5-yl)-1-phenylpyrazol-5-yl]propan-2-one
CID 153230835
2-(2-methoxyethoxy)-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-N-methylpyridine-3-carboxamide
CID 160946472
2-(2,2-difluoroethoxy)-N-ethyl-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide
CID 160853756
5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]-1-methyl-2-oxo-N-[(3R)-oxolan-3-yl]pyridine-3-carboxamide
CID 157451598
N-(1,1-dioxothietan-3-yl)-2-methoxy-5-[5-[3-[(3S,4R)-1-(2-methoxyethyl)-4-phenylpyrrolidin-3-yl]-2-oxopropyl]-4-methyl-1-phenylpyrazol-3-yl]pyridine-3-carboxamide
CID 146882208
N-[(3S,4R)-4-[3-(5-cyanothiophen-2-yl)phenyl]-1-(2-methoxyethyl)pyrrolidin-3-yl]-2-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]acetamide
CID 158044578
1-[(3S,4R)-4-(2,6-dichloro-4-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 137495184
1-[(3S,4R)-4-(5-fluoro-2-pyridinyl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]urea
CID 118128585
1-[(4R,5R)-5-(2,6-difluoro-4-pyridinyl)-2-(2-methoxyethyl)-1,2-oxazolidin-4-yl]-3-[4-methyl-3-(3-methylimidazo[4,5-b]pyridin-6-yl)-1-phenylpyrazol-5-yl]propan-2-one
CID 158263126

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The IUPAC name of 1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one (CID 147048517) is 1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one.
What is the SMILES notation for 1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The canonical SMILES for 1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one is COCCN1C[C@@H](CC(=O)Cc2c(C)c(-c3cnn(C)c3)nn2-c2ccccc2)[C@H](c2cccc3c2OCO3)C1.
What is the InChIKey of 1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?
The InChIKey is BAVUOICYAYIBAF-AJTFRIOCSA-N. The full InChI is InChI=1S/C31H35N5O4/c1-21-28(36(24-8-5-4-6-9-24)33-30(21)23-16-32-34(2)17-23)15-25(37)14-22-18-35(12-13-38-3)19-27(22)26-10-7-11-29-31(26)40-20-39-29/h4-11,16-17,22,27H,12-15,18-20H2,1-3H3/t22-,27-/m1/s1.
What are the key properties of 1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one?
1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one has a molecular weight of 541.65 g/mol, XLogP of 4.17, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-4-(1,3-benzodioxol-4-yl)-1-(2-methoxyethyl)pyrrolidin-3-yl]-3-[4-methyl-3-(1-methylpyrazol-4-yl)-1-phenylpyrazol-5-yl]propan-2-one is sourced from PubChem (CID 147048517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).