cyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate

C19H22ClN5O4S — CID 91132269

IUPACcyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate
SMILESCc1nn(C)c(-n2ccc3cc(Cl)cnc32)c1CCS(=O)(=O)NC(=O)OCC1CC1
InChIInChI=1S/C19H22ClN5O4S/c1-12-16(6-8-30(27,28)23-19(26)29-11-13-3-4-13)18(24(2)22-12)25-7-5-14-9-15(20)10-21-17(14)25/h5,7,9-10,13H,3-4,6,8,11H2,1-2H3,(H,23,26)
InChIKeyJSRAFAIMHOAIKO-UHFFFAOYSA-N
MW451.94 g/mol
LogP2.73
Rot. Bonds7

About cyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate

cyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate (PubChem CID 91132269) has the molecular formula C19H22ClN5O4S and a molecular weight of 451.94 g/mol. Its IUPAC name is cyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate.

Molecular Properties

Compound Namecyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate
PubChem CID91132269
Molecular FormulaC19H22ClN5O4S
Molecular Weight451.94 g/mol
Exact Mass451.11
IUPAC Namecyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate
SMILESCc1nn(C)c(-n2ccc3cc(Cl)cnc32)c1CCS(=O)(=O)NC(=O)OCC1CC1
InChIInChI=1S/C19H22ClN5O4S/c1-12-16(6-8-30(27,28)23-19(26)29-11-13-3-4-13)18(24(2)22-12)25-7-5-14-9-15(20)10-21-17(14)25/h5,7,9-10,13H,3-4,6,8,11H2,1-2H3,(H,23,26)
InChIKeyJSRAFAIMHOAIKO-UHFFFAOYSA-N
XLogP2.73
TPSA108.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.94
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

cyclopropylmethylcarbamoyl 2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethanesulfonate
CID 90878375
N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]hexanamide
CID 66859585
(E)-3-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]-N-propylsulfonylprop-2-enamide
CID 66861511
1-[2-[1,3-dimethyl-5-[5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-1-yl]pyrazol-4-yl]ethylsulfonyl]-3-(3-methylbutyl)urea
CID 66860756
1-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]-3-propylurea
CID 69089810
2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1-methyl-3-(trifluoromethyl)pyrazol-4-yl]ethanesulfonamide
CID 66859429
butyl N-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate
CID 90936742
2-[5-(6-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl-(cyclopropylmethyl)carbamic acid
CID 66859972
1-butylsulfonyl-3-[2-(1,3-dimethyl-5-pyrrolo[2,3-b]pyridin-1-ylpyrazol-4-yl)ethyl]urea
CID 66860805
1-butyl-3-[2-[5-(5-fluoroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]urea
CID 66858683
(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
O-[2-[5-(5-chloroindol-1-yl)-1,3-dimethylpyrazol-4-yl]ethyl]hydroxylamine
CID 66859813

Frequently Asked Questions

What is the IUPAC name of cyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate?
The IUPAC name of cyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate (CID 91132269) is cyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate.
What is the SMILES notation for cyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate?
The canonical SMILES for cyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate is Cc1nn(C)c(-n2ccc3cc(Cl)cnc32)c1CCS(=O)(=O)NC(=O)OCC1CC1.
What is the InChIKey of cyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate?
The InChIKey is JSRAFAIMHOAIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClN5O4S/c1-12-16(6-8-30(27,28)23-19(26)29-11-13-3-4-13)18(24(2)22-12)25-7-5-14-9-15(20)10-21-17(14)25/h5,7,9-10,13H,3-4,6,8,11H2,1-2H3,(H,23,26).
What are the key properties of cyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate?
cyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate has a molecular weight of 451.94 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopropylmethyl N-[2-[5-(5-chloropyrrolo[2,3-b]pyridin-1-yl)-1,3-dimethylpyrazol-4-yl]ethylsulfonyl]carbamate is sourced from PubChem (CID 91132269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).