[(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol

C19H27N3O2 — CID 120949458

IUPAC[(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCOc1cccc(CN2C[C@@H](CO)[C@H](c3cnn(C(C)C)c3)C2)c1
InChIInChI=1S/C19H27N3O2/c1-14(2)22-11-16(8-20-22)19-12-21(10-17(19)13-23)9-15-5-4-6-18(7-15)24-3/h4-8,11,14,17,19,23H,9-10,12-13H2,1-3H3/t17-,19-/m0/s1
InChIKeyRVDTXWJHEVUHSK-HKUYNNGSSA-N
MW329.44 g/mol
LogP2.68
Rot. Bonds6

About [(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol

[(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 120949458) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is [(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol
PubChem CID120949458
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name[(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCOc1cccc(CN2C[C@@H](CO)[C@H](c3cnn(C(C)C)c3)C2)c1
InChIInChI=1S/C19H27N3O2/c1-14(2)22-11-16(8-20-22)19-12-21(10-17(19)13-23)9-15-5-4-6-18(7-15)24-3/h4-8,11,14,17,19,23H,9-10,12-13H2,1-3H3/t17-,19-/m0/s1
InChIKeyRVDTXWJHEVUHSK-HKUYNNGSSA-N
XLogP2.68
TPSA50.52 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(3S,4R)-1-[(2-amino-4-pyridinyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 154737564
[(3S,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 120949469
[1-benzyl-4-(2,4-dimethoxyphenyl)pyrrolidin-3-yl]methanol
CID 19694463
[(3S,4R)-1-[[4-(hydroxymethyl)phenyl]methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
CID 120581535
(3S,4R)-4-(4-methoxyphenyl)-1-[(1-propan-2-ylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 166267858
[1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol
CID 19694437
[(3R,4S)-1-benzyl-4-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]methanol
CID 54025258
N-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-phenylpyrrolidin-3-yl]methyl]-4-methyl-N-(2-methylpropyl)benzamide
CID 100897552
(1S,5S,7S)-3-[(3-methoxyphenyl)methyl]-7-(1-propan-2-ylpyrazol-4-yl)-3,8-diazatricyclo[6.3.0.01,5]undecan-2-one
CID 26328144
2-benzyl-5-[(3-methoxyphenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole
CID 155875929
1-[(3-methoxyphenyl)methyl]-3,5-dimethylpiperazine
CID 63863142
1-[[(3R,4R)-1-[(3-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]pyrrolidin-3-yl]methyl]piperidine
CID 92998113

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol (CID 120949458) is [(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol is COc1cccc(CN2C[C@@H](CO)[C@H](c3cnn(C(C)C)c3)C2)c1.
What is the InChIKey of [(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is RVDTXWJHEVUHSK-HKUYNNGSSA-N. The full InChI is InChI=1S/C19H27N3O2/c1-14(2)22-11-16(8-20-22)19-12-21(10-17(19)13-23)9-15-5-4-6-18(7-15)24-3/h4-8,11,14,17,19,23H,9-10,12-13H2,1-3H3/t17-,19-/m0/s1.
What are the key properties of [(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
[(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 329.44 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[(3-methoxyphenyl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 120949458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).