(E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide

C18H20ClN5O3S — CID 66861511

IUPAC(E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide
SMILESCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(Cl)cnc21
InChIInChI=1S/C18H20ClN5O3S/c1-4-9-28(26,27)22-16(25)6-5-15-12(2)21-23(3)18(15)24-8-7-13-10-14(19)11-20-17(13)24/h5-8,10-11H,4,9H2,1-3H3,(H,22,25)/b6-5+
InChIKeySFJVPVAQSPALHE-AATRIKPKSA-N
MW421.91 g/mol
LogP2.59
Rot. Bonds6

About (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide

(E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide (PubChem CID 66861511) has the molecular formula C18H20ClN5O3S and a molecular weight of 421.91 g/mol. Its IUPAC name is (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide
PubChem CID66861511
Molecular FormulaC18H20ClN5O3S
Molecular Weight421.91 g/mol
Exact Mass421.10
IUPAC Name(E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide
SMILESCCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(Cl)cnc21
InChIInChI=1S/C18H20ClN5O3S/c1-4-9-28(26,27)22-16(25)6-5-15-12(2)21-23(3)18(15)24-8-7-13-10-14(19)11-20-17(13)24/h5-8,10-11H,4,9H2,1-3H3,(H,22,25)/b6-5+
InChIKeySFJVPVAQSPALHE-AATRIKPKSA-N
XLogP2.59
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.91
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[5-(5-bromopyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66861237
3-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66860294
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66861089
(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-[5-(5-cyclopropylpyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]prop-2-enamide
CID 175263235
N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide
CID 66859585
(E)-3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(4-methylpentylsulfonyl)prop-2-enamide
CID 66860960
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-(cyclohexylsulfamoyl)prop-2-enamide
CID 66860608
3-[5-(5-cyanoindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66860461
cyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate
CID 91132269
3-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]-N-cyclopropylsulfonylprop-2-enamide
CID 66859570
(E)-3-[1,3-dimethyl-5-(4-methylindol-1-yl)pyrazol-4-yl]-N-pentylsulfonylprop-2-enamide
CID 66859818
(E)-N-[3-(butylamino)prop-2-enylsulfonyl]-3-(1,3-dimethyl-5-pyrrolo[2,3-c]pyridin-1-ylpyrazol-4-yl)prop-2-enamide
CID 175263225

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide?
The IUPAC name of (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide (CID 66861511) is (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide is CCCS(=O)(=O)NC(=O)/C=C/c1c(C)nn(C)c1-n1ccc2cc(Cl)cnc21.
What is the InChIKey of (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide?
The InChIKey is SFJVPVAQSPALHE-AATRIKPKSA-N. The full InChI is InChI=1S/C18H20ClN5O3S/c1-4-9-28(26,27)22-16(25)6-5-15-12(2)21-23(3)18(15)24-8-7-13-10-14(19)11-20-17(13)24/h5-8,10-11H,4,9H2,1-3H3,(H,22,25)/b6-5+.
What are the key properties of (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide?
(E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide has a molecular weight of 421.91 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide is sourced from PubChem (CID 66861511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).