[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol

C18H22N6O — CID 131956608

IUPAC[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCn1cc([C@@H]2CN(Cc3cn[nH]c3-c3cccnc3)C[C@H]2CO)cn1
InChIInChI=1S/C18H22N6O/c1-23-8-14(7-21-23)17-11-24(10-16(17)12-25)9-15-6-20-22-18(15)13-3-2-4-19-5-13/h2-8,16-17,25H,9-12H2,1H3,(H,20,22)/t16-,17-/m0/s1
InChIKeyZDVDQTUGCRAGTE-IRXDYDNUSA-N
MW338.42 g/mol
LogP1.41
Rot. Bonds5

About [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol

[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol (PubChem CID 131956608) has the molecular formula C18H22N6O and a molecular weight of 338.42 g/mol. Its IUPAC name is [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol.

Molecular Properties

Compound Name[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
PubChem CID131956608
Molecular FormulaC18H22N6O
Molecular Weight338.42 g/mol
Exact Mass338.19
IUPAC Name[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol
SMILESCn1cc([C@@H]2CN(Cc3cn[nH]c3-c3cccnc3)C[C@H]2CO)cn1
InChIInChI=1S/C18H22N6O/c1-23-8-14(7-21-23)17-11-24(10-16(17)12-25)9-15-6-20-22-18(15)13-3-2-4-19-5-13/h2-8,16-17,25H,9-12H2,1H3,(H,20,22)/t16-,17-/m0/s1
InChIKeyZDVDQTUGCRAGTE-IRXDYDNUSA-N
XLogP1.41
TPSA82.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.42
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol?
The IUPAC name of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol (CID 131956608) is [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol.
What is the SMILES notation for [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol?
The canonical SMILES for [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol is Cn1cc([C@@H]2CN(Cc3cn[nH]c3-c3cccnc3)C[C@H]2CO)cn1.
What is the InChIKey of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol?
The InChIKey is ZDVDQTUGCRAGTE-IRXDYDNUSA-N. The full InChI is InChI=1S/C18H22N6O/c1-23-8-14(7-21-23)17-11-24(10-16(17)12-25)9-15-6-20-22-18(15)13-3-2-4-19-5-13/h2-8,16-17,25H,9-12H2,1H3,(H,20,22)/t16-,17-/m0/s1.
What are the key properties of [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol?
[(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol has a molecular weight of 338.42 g/mol, XLogP of 1.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-4-(1-methylpyrazol-4-yl)-1-[(5-pyridin-3-yl-1H-pyrazol-4-yl)methyl]pyrrolidin-3-yl]methanol is sourced from PubChem (CID 131956608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).