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

C17H27N5O — CID 120949469

IUPAC[(3S,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCCn1nccc1CN1C[C@@H](CO)[C@H](c2cnn(C(C)C)c2)C1
InChIInChI=1S/C17H27N5O/c1-4-21-16(5-6-18-21)10-20-8-15(12-23)17(11-20)14-7-19-22(9-14)13(2)3/h5-7,9,13,15,17,23H,4,8,10-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyQOCKIECVNLJPAG-RDJZCZTQSA-N
MW317.44 g/mol
LogP1.89
Rot. Bonds6

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

[(3S,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 120949469) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is [(3S,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol
PubChem CID120949469
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name[(3S,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCCn1nccc1CN1C[C@@H](CO)[C@H](c2cnn(C(C)C)c2)C1
InChIInChI=1S/C17H27N5O/c1-4-21-16(5-6-18-21)10-20-8-15(12-23)17(11-20)14-7-19-22(9-14)13(2)3/h5-7,9,13,15,17,23H,4,8,10-12H2,1-3H3/t15-,17-/m0/s1
InChIKeyQOCKIECVNLJPAG-RDJZCZTQSA-N
XLogP1.89
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol (CID 120949469) is [(3S,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol is CCn1nccc1CN1C[C@@H](CO)[C@H](c2cnn(C(C)C)c2)C1.
What is the InChIKey of [(3S,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is QOCKIECVNLJPAG-RDJZCZTQSA-N. The full InChI is InChI=1S/C17H27N5O/c1-4-21-16(5-6-18-21)10-20-8-15(12-23)17(11-20)14-7-19-22(9-14)13(2)3/h5-7,9,13,15,17,23H,4,8,10-12H2,1-3H3/t15-,17-/m0/s1.
What are the key properties of [(3S,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
[(3S,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 317.44 g/mol, XLogP of 1.89, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[(2-ethylpyrazol-3-yl)methyl]-4-(1-propan-2-ylpyrazol-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 120949469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).