1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

C23H23ClN6O2 — CID 40862530

IUPAC1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ncccn2)CC1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1
InChIInChI=1S/C23H23ClN6O2/c24-18-6-4-17(5-7-18)19-15-20(21-3-1-14-32-21)30(27-19)22(31)16-28-10-12-29(13-11-28)23-25-8-2-9-26-23/h1-9,14,20H,10-13,15-16H2/t20-/m1/s1
InChIKeyRNXWTSCSLNNZTC-HXUWFJFHSA-N
MW450.93 g/mol
LogP3.22
Rot. Bonds5

About 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone

1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (PubChem CID 40862530) has the molecular formula C23H23ClN6O2 and a molecular weight of 450.93 g/mol. Its IUPAC name is 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
PubChem CID40862530
Molecular FormulaC23H23ClN6O2
Molecular Weight450.93 g/mol
Exact Mass450.16
IUPAC Name1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
SMILESO=C(CN1CCN(c2ncccn2)CC1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1
InChIInChI=1S/C23H23ClN6O2/c24-18-6-4-17(5-7-18)19-15-20(21-3-1-14-32-21)30(27-19)22(31)16-28-10-12-29(13-11-28)23-25-8-2-9-26-23/h1-9,14,20H,10-13,15-16H2/t20-/m1/s1
InChIKeyRNXWTSCSLNNZTC-HXUWFJFHSA-N
XLogP3.22
TPSA78.07 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-morpholin-4-ylethanone
CID 1384335
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyrrolidin-1-ylethanone
CID 3791502
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(pyridin-2-ylmethyl)piperazin-1-yl]ethanone
CID 46662906
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyridin-3-ylpiperazin-1-yl)ethanone
CID 166392244
1-[(3R)-5-(1-benzofuran-2-yl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone
CID 41137030
1-[(3R)-5-(4-fluorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-(2-fluorophenyl)piperazin-1-yl]ethanone
CID 93227044
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(3,5-dihydro-2H-1,4-benzoxazepin-4-yl)ethanone
CID 55846257
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-3-morpholin-4-ylpropan-1-one
CID 7165190
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-[(2S)-oxolane-2-carbonyl]piperazin-1-yl]ethanone
CID 41183863
1-[(3S)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-pyridin-2-ylsulfanylethanone
CID 8813845
1-[5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-[4-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 43048634
2-[4-(4-fluorophenyl)piperazin-1-yl]-1-[3-(furan-2-yl)-5-(4-methylphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 46800982

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The IUPAC name of 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone (CID 40862530) is 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone.
What is the SMILES notation for 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The canonical SMILES for 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is O=C(CN1CCN(c2ncccn2)CC1)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1.
What is the InChIKey of 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
The InChIKey is RNXWTSCSLNNZTC-HXUWFJFHSA-N. The full InChI is InChI=1S/C23H23ClN6O2/c24-18-6-4-17(5-7-18)19-15-20(21-3-1-14-32-21)30(27-19)22(31)16-28-10-12-29(13-11-28)23-25-8-2-9-26-23/h1-9,14,20H,10-13,15-16H2/t20-/m1/s1.
What are the key properties of 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone?
1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone has a molecular weight of 450.93 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-(4-pyrimidin-2-ylpiperazin-1-yl)ethanone is sourced from PubChem (CID 40862530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).