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

C19H17ClN4 — CID 155536822

IUPAC4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccccc1
InChIInChI=1S/C19H17ClN4/c1-14(22-17-5-3-2-4-6-17)13-24-10-9-19(23-24)15-7-8-16(12-21)18(20)11-15/h2-11,14,22H,13H2,1H3/t14-/m0/s1
InChIKeyIAHNJBYJDGVXGW-AWEZNQCLSA-N
MW336.83 g/mol
LogP4.58
Rot. Bonds5

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

4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile (PubChem CID 155536822) has the molecular formula C19H17ClN4 and a molecular weight of 336.83 g/mol. Its IUPAC name is 4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile.

Molecular Properties

Compound Name4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile
PubChem CID155536822
Molecular FormulaC19H17ClN4
Molecular Weight336.83 g/mol
Exact Mass336.11
IUPAC Name4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile
SMILESC[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccccc1
InChIInChI=1S/C19H17ClN4/c1-14(22-17-5-3-2-4-6-17)13-24-10-9-19(23-24)15-7-8-16(12-21)18(20)11-15/h2-11,14,22H,13H2,1H3/t14-/m0/s1
InChIKeyIAHNJBYJDGVXGW-AWEZNQCLSA-N
XLogP4.58
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.83
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile?
The IUPAC name of 4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile (CID 155536822) is 4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile.
What is the SMILES notation for 4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile?
The canonical SMILES for 4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile is C[C@@H](Cn1ccc(-c2ccc(C#N)c(Cl)c2)n1)Nc1ccccc1.
What is the InChIKey of 4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile?
The InChIKey is IAHNJBYJDGVXGW-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H17ClN4/c1-14(22-17-5-3-2-4-6-17)13-24-10-9-19(23-24)15-7-8-16(12-21)18(20)11-15/h2-11,14,22H,13H2,1H3/t14-/m0/s1.
What are the key properties of 4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile?
4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile has a molecular weight of 336.83 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-2-anilinopropyl]pyrazol-3-yl]-2-chlorobenzonitrile is sourced from PubChem (CID 155536822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).