3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol

C18H18ClN5O — CID 71166760

IUPAC3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol
SMILESOc1cc(Cl)cc(-c2nn(C[C@H]3CCCN3)cc2-c2ccncn2)c1
InChIInChI=1S/C18H18ClN5O/c19-13-6-12(7-15(25)8-13)18-16(17-3-5-20-11-22-17)10-24(23-18)9-14-2-1-4-21-14/h3,5-8,10-11,14,21,25H,1-2,4,9H2/t14-/m1/s1
InChIKeyVCPFCSCFAJYOMW-CQSZACIVSA-N
MW355.83 g/mol
LogP3.12
Rot. Bonds4

About 3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol

3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol (PubChem CID 71166760) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol.

Molecular Properties

Compound Name3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol
PubChem CID71166760
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol
SMILESOc1cc(Cl)cc(-c2nn(C[C@H]3CCCN3)cc2-c2ccncn2)c1
InChIInChI=1S/C18H18ClN5O/c19-13-6-12(7-15(25)8-13)18-16(17-3-5-20-11-22-17)10-24(23-18)9-14-2-1-4-21-14/h3,5-8,10-11,14,21,25H,1-2,4,9H2/t14-/m1/s1
InChIKeyVCPFCSCFAJYOMW-CQSZACIVSA-N
XLogP3.12
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol?
The IUPAC name of 3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol (CID 71166760) is 3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol.
What is the SMILES notation for 3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol?
The canonical SMILES for 3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol is Oc1cc(Cl)cc(-c2nn(C[C@H]3CCCN3)cc2-c2ccncn2)c1.
What is the InChIKey of 3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol?
The InChIKey is VCPFCSCFAJYOMW-CQSZACIVSA-N. The full InChI is InChI=1S/C18H18ClN5O/c19-13-6-12(7-15(25)8-13)18-16(17-3-5-20-11-22-17)10-24(23-18)9-14-2-1-4-21-14/h3,5-8,10-11,14,21,25H,1-2,4,9H2/t14-/m1/s1.
What are the key properties of 3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol?
3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol has a molecular weight of 355.83 g/mol, XLogP of 3.12, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-[4-pyrimidin-4-yl-1-[[(2R)-pyrrolidin-2-yl]methyl]pyrazol-3-yl]phenol is sourced from PubChem (CID 71166760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).