[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone

C19H21N5O — CID 122703700

IUPAC[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(c2ncccn2)CC1)N1N=CC[C@H]1c1ccccc1
InChIInChI=1S/C19H21N5O/c25-18(24-17(7-12-22-24)15-5-2-1-3-6-15)16-8-13-23(14-9-16)19-20-10-4-11-21-19/h1-6,10-12,16-17H,7-9,13-14H2/t17-/m0/s1
InChIKeyJMNXBVBDVFTMNS-KRWDZBQOSA-N
MW335.41 g/mol
LogP2.65
Rot. Bonds3

About [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone

[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone (PubChem CID 122703700) has the molecular formula C19H21N5O and a molecular weight of 335.41 g/mol. Its IUPAC name is [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone.

Molecular Properties

Compound Name[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
PubChem CID122703700
Molecular FormulaC19H21N5O
Molecular Weight335.41 g/mol
Exact Mass335.17
IUPAC Name[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone
SMILESO=C(C1CCN(c2ncccn2)CC1)N1N=CC[C@H]1c1ccccc1
InChIInChI=1S/C19H21N5O/c25-18(24-17(7-12-22-24)15-5-2-1-3-6-15)16-8-13-23(14-9-16)19-20-10-4-11-21-19/h1-6,10-12,16-17H,7-9,13-14H2/t17-/m0/s1
InChIKeyJMNXBVBDVFTMNS-KRWDZBQOSA-N
XLogP2.65
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The IUPAC name of [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone (CID 122703700) is [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone.
What is the SMILES notation for [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The canonical SMILES for [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone is O=C(C1CCN(c2ncccn2)CC1)N1N=CC[C@H]1c1ccccc1.
What is the InChIKey of [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
The InChIKey is JMNXBVBDVFTMNS-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N5O/c25-18(24-17(7-12-22-24)15-5-2-1-3-6-15)16-8-13-23(14-9-16)19-20-10-4-11-21-19/h1-6,10-12,16-17H,7-9,13-14H2/t17-/m0/s1.
What are the key properties of [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone?
[(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone has a molecular weight of 335.41 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-phenyl-3,4-dihydropyrazol-2-yl]-(1-pyrimidin-2-ylpiperidin-4-yl)methanone is sourced from PubChem (CID 122703700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).