4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile

C23H28N4O3S — CID 147743431

IUPAC4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)c(C2CC2)c1C(=O)C[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C23H28N4O3S/c1-15(2)27-23(20(28)12-17-10-11-26(14-17)31(3,29)30)21(18-8-9-18)22(25-27)19-6-4-16(13-24)5-7-19/h4-7,15,17-18H,8-12,14H2,1-3H3/t17-/m0/s1
InChIKeyHAUBDVJLSCGDTB-KRWDZBQOSA-N
MW440.57 g/mol
LogP3.73
Rot. Bonds7

About 4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile

4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile (PubChem CID 147743431) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile.

Molecular Properties

Compound Name4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile
PubChem CID147743431
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC Name4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile
SMILESCC(C)n1nc(-c2ccc(C#N)cc2)c(C2CC2)c1C(=O)C[C@@H]1CCN(S(C)(=O)=O)C1
InChIInChI=1S/C23H28N4O3S/c1-15(2)27-23(20(28)12-17-10-11-26(14-17)31(3,29)30)21(18-8-9-18)22(25-27)19-6-4-16(13-24)5-7-19/h4-7,15,17-18H,8-12,14H2,1-3H3/t17-/m0/s1
InChIKeyHAUBDVJLSCGDTB-KRWDZBQOSA-N
XLogP3.73
TPSA96.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile?
The IUPAC name of 4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile (CID 147743431) is 4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile.
What is the SMILES notation for 4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile?
The canonical SMILES for 4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile is CC(C)n1nc(-c2ccc(C#N)cc2)c(C2CC2)c1C(=O)C[C@@H]1CCN(S(C)(=O)=O)C1.
What is the InChIKey of 4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile?
The InChIKey is HAUBDVJLSCGDTB-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-15(2)27-23(20(28)12-17-10-11-26(14-17)31(3,29)30)21(18-8-9-18)22(25-27)19-6-4-16(13-24)5-7-19/h4-7,15,17-18H,8-12,14H2,1-3H3/t17-/m0/s1.
What are the key properties of 4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile?
4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile has a molecular weight of 440.57 g/mol, XLogP of 3.73, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-cyclopropyl-5-[2-[(3S)-1-methylsulfonylpyrrolidin-3-yl]acetyl]-1-propan-2-ylpyrazol-3-yl]benzonitrile is sourced from PubChem (CID 147743431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).