4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile

C18H16ClN5O — CID 141292690

IUPAC4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile
SMILESCC(=O)c1ccn(C[C@H](C)n2ccc(-c3ccc(C#N)c(Cl)c3)n2)n1
InChIInChI=1S/C18H16ClN5O/c1-12(11-23-7-5-17(21-23)13(2)25)24-8-6-18(22-24)14-3-4-15(10-20)16(19)9-14/h3-9,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyHPXBTWAIPAHLRV-LBPRGKRZSA-N
MW353.81 g/mol
LogP3.74
Rot. Bonds5

About 4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile

4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile (PubChem CID 141292690) has the molecular formula C18H16ClN5O and a molecular weight of 353.81 g/mol. Its IUPAC name is 4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile
PubChem CID141292690
Molecular FormulaC18H16ClN5O
Molecular Weight353.81 g/mol
Exact Mass353.10
IUPAC Name4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile
SMILESCC(=O)c1ccn(C[C@H](C)n2ccc(-c3ccc(C#N)c(Cl)c3)n2)n1
InChIInChI=1S/C18H16ClN5O/c1-12(11-23-7-5-17(21-23)13(2)25)24-8-6-18(22-24)14-3-4-15(10-20)16(19)9-14/h3-9,12H,11H2,1-2H3/t12-/m0/s1
InChIKeyHPXBTWAIPAHLRV-LBPRGKRZSA-N
XLogP3.74
TPSA76.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.81
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile (CID 141292690) is 4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile is CC(=O)c1ccn(C[C@H](C)n2ccc(-c3ccc(C#N)c(Cl)c3)n2)n1.
What is the InChIKey of 4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile?
The InChIKey is HPXBTWAIPAHLRV-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H16ClN5O/c1-12(11-23-7-5-17(21-23)13(2)25)24-8-6-18(22-24)14-3-4-15(10-20)16(19)9-14/h3-9,12H,11H2,1-2H3/t12-/m0/s1.
What are the key properties of 4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile?
4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile has a molecular weight of 353.81 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-1-(3-acetylpyrazol-1-yl)propan-2-yl]pyrazol-3-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 141292690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).