[3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone

C22H22N6O3S — CID 24749693

IUPAC[3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cccn3)nccc12
InChIInChI=1S/C22H22N6O3S/c1-16-15-26(22(29)17-6-3-2-4-7-17)12-13-28(16)32(30,31)19-14-24-20-18(19)8-10-23-21(20)27-11-5-9-25-27/h2-11,14,16,24H,12-13,15H2,1H3
InChIKeyKVIXYBWOZQTNIY-UHFFFAOYSA-N
MW450.52 g/mol
LogP2.28
Rot. Bonds4

About [3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone

[3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone (PubChem CID 24749693) has the molecular formula C22H22N6O3S and a molecular weight of 450.52 g/mol. Its IUPAC name is [3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone
PubChem CID24749693
Molecular FormulaC22H22N6O3S
Molecular Weight450.52 g/mol
Exact Mass450.15
IUPAC Name[3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone
SMILESCC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cccn3)nccc12
InChIInChI=1S/C22H22N6O3S/c1-16-15-26(22(29)17-6-3-2-4-7-17)12-13-28(16)32(30,31)19-14-24-20-18(19)8-10-23-21(20)27-11-5-9-25-27/h2-11,14,16,24H,12-13,15H2,1H3
InChIKeyKVIXYBWOZQTNIY-UHFFFAOYSA-N
XLogP2.28
TPSA104.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone?
The IUPAC name of [3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone (CID 24749693) is [3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone?
The canonical SMILES for [3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone is CC1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(-n3cccn3)nccc12.
What is the InChIKey of [3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone?
The InChIKey is KVIXYBWOZQTNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N6O3S/c1-16-15-26(22(29)17-6-3-2-4-7-17)12-13-28(16)32(30,31)19-14-24-20-18(19)8-10-23-21(20)27-11-5-9-25-27/h2-11,14,16,24H,12-13,15H2,1H3.
What are the key properties of [3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone?
[3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone has a molecular weight of 450.52 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-methyl-4-[(7-pyrazol-1-yl-1H-pyrrolo[2,3-c]pyridin-3-yl)sulfonyl]piperazin-1-yl]-phenylmethanone is sourced from PubChem (CID 24749693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).