4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile

C14H15ClN4 — CID 67171072

IUPAC4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(-c2ccn(C[C@H](C)N)n2)ccc(C#N)c1Cl
InChIInChI=1S/C14H15ClN4/c1-9(17)8-19-6-5-13(18-19)12-4-3-11(7-16)14(15)10(12)2/h3-6,9H,8,17H2,1-2H3/t9-/m0/s1
InChIKeyWVXVZYZTZOGYRS-VIFPVBQESA-N
MW274.76 g/mol
LogP2.73
Rot. Bonds3

About 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile

4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile (PubChem CID 67171072) has the molecular formula C14H15ClN4 and a molecular weight of 274.76 g/mol. Its IUPAC name is 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile
PubChem CID67171072
Molecular FormulaC14H15ClN4
Molecular Weight274.76 g/mol
Exact Mass274.10
IUPAC Name4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile
SMILESCc1c(-c2ccn(C[C@H](C)N)n2)ccc(C#N)c1Cl
InChIInChI=1S/C14H15ClN4/c1-9(17)8-19-6-5-13(18-19)12-4-3-11(7-16)14(15)10(12)2/h3-6,9H,8,17H2,1-2H3/t9-/m0/s1
InChIKeyWVXVZYZTZOGYRS-VIFPVBQESA-N
XLogP2.73
TPSA67.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.76
LogP ≤ 52.73
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-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile?
The IUPAC name of 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile (CID 67171072) is 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile.
What is the SMILES notation for 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile?
The canonical SMILES for 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile is Cc1c(-c2ccn(C[C@H](C)N)n2)ccc(C#N)c1Cl.
What is the InChIKey of 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile?
The InChIKey is WVXVZYZTZOGYRS-VIFPVBQESA-N. The full InChI is InChI=1S/C14H15ClN4/c1-9(17)8-19-6-5-13(18-19)12-4-3-11(7-16)14(15)10(12)2/h3-6,9H,8,17H2,1-2H3/t9-/m0/s1.
What are the key properties of 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile?
4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile has a molecular weight of 274.76 g/mol, XLogP of 2.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[(2S)-2-aminopropyl]pyrazol-3-yl]-2-chloro-3-methylbenzonitrile is sourced from PubChem (CID 67171072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).