1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol

C12H14ClN5O — CID 22308367

IUPAC1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol
SMILESOC1(Cn2cccn2)CCN(c2ccnc(Cl)n2)C1
InChIInChI=1S/C12H14ClN5O/c13-11-14-5-2-10(16-11)17-7-3-12(19,8-17)9-18-6-1-4-15-18/h1-2,4-6,19H,3,7-9H2
InChIKeyQEXFOXXBRJVBBD-UHFFFAOYSA-N
MW279.73 g/mol
LogP0.97
Rot. Bonds3

About 1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol

1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol (PubChem CID 22308367) has the molecular formula C12H14ClN5O and a molecular weight of 279.73 g/mol. Its IUPAC name is 1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol
PubChem CID22308367
Molecular FormulaC12H14ClN5O
Molecular Weight279.73 g/mol
Exact Mass279.09
IUPAC Name1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol
SMILESOC1(Cn2cccn2)CCN(c2ccnc(Cl)n2)C1
InChIInChI=1S/C12H14ClN5O/c13-11-14-5-2-10(16-11)17-7-3-12(19,8-17)9-18-6-1-4-15-18/h1-2,4-6,19H,3,7-9H2
InChIKeyQEXFOXXBRJVBBD-UHFFFAOYSA-N
XLogP0.97
TPSA67.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.73
LogP ≤ 50.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of 1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol (CID 22308367) is 1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for 1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for 1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol is OC1(Cn2cccn2)CCN(c2ccnc(Cl)n2)C1.
What is the InChIKey of 1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol?
The InChIKey is QEXFOXXBRJVBBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN5O/c13-11-14-5-2-10(16-11)17-7-3-12(19,8-17)9-18-6-1-4-15-18/h1-2,4-6,19H,3,7-9H2.
What are the key properties of 1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol?
1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol has a molecular weight of 279.73 g/mol, XLogP of 0.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloropyrimidin-4-yl)-3-(pyrazol-1-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 22308367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).