[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol

C16H24ClN5O — CID 129001695

IUPAC[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCCc1nn(C)c(Cl)c1CN1C[C@@H](CO)[C@H](c2cnn(C)c2)C1
InChIInChI=1S/C16H24ClN5O/c1-4-15-14(16(17)21(3)19-15)9-22-7-12(10-23)13(8-22)11-5-18-20(2)6-11/h5-6,12-13,23H,4,7-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyUEPOHAZJURGZIE-STQMWFEESA-N
MW337.86 g/mol
LogP1.58
Rot. Bonds5

About [(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol

[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (PubChem CID 129001695) has the molecular formula C16H24ClN5O and a molecular weight of 337.86 g/mol. Its IUPAC name is [(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
PubChem CID129001695
Molecular FormulaC16H24ClN5O
Molecular Weight337.86 g/mol
Exact Mass337.17
IUPAC Name[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol
SMILESCCc1nn(C)c(Cl)c1CN1C[C@@H](CO)[C@H](c2cnn(C)c2)C1
InChIInChI=1S/C16H24ClN5O/c1-4-15-14(16(17)21(3)19-15)9-22-7-12(10-23)13(8-22)11-5-18-20(2)6-11/h5-6,12-13,23H,4,7-10H2,1-3H3/t12-,13-/m0/s1
InChIKeyUEPOHAZJURGZIE-STQMWFEESA-N
XLogP1.58
TPSA59.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.86
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol (CID 129001695) is [(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is CCc1nn(C)c(Cl)c1CN1C[C@@H](CO)[C@H](c2cnn(C)c2)C1.
What is the InChIKey of [(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
The InChIKey is UEPOHAZJURGZIE-STQMWFEESA-N. The full InChI is InChI=1S/C16H24ClN5O/c1-4-15-14(16(17)21(3)19-15)9-22-7-12(10-23)13(8-22)11-5-18-20(2)6-11/h5-6,12-13,23H,4,7-10H2,1-3H3/t12-,13-/m0/s1.
What are the key properties of [(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol?
[(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol has a molecular weight of 337.86 g/mol, XLogP of 1.58, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-1-[(5-chloro-3-ethyl-1-methylpyrazol-4-yl)methyl]-4-(1-methylpyrazol-4-yl)pyrrolidin-3-yl]methanol is sourced from PubChem (CID 129001695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).