(1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate

C22H21BrN6O3 — CID 129110834

IUPAC(1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate
SMILESO=C(Nc1c[nH]c2ncc(Br)c(N3CC[C@@H](O)C3)c12)Oc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H21BrN6O3/c23-17-9-24-21-19(20(17)28-7-6-15(30)12-28)18(10-25-21)27-22(31)32-16-8-26-29(13-16)11-14-4-2-1-3-5-14/h1-5,8-10,13,15,30H,6-7,11-12H2,(H,24,25)(H,27,31)/t15-/m1/s1
InChIKeyXHBQQOCUJGHOPN-OAHLLOKOSA-N
MW497.35 g/mol
LogP3.75
Rot. Bonds5

About (1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate

(1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate (PubChem CID 129110834) has the molecular formula C22H21BrN6O3 and a molecular weight of 497.35 g/mol. Its IUPAC name is (1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate.

Molecular Properties

Compound Name(1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate
PubChem CID129110834
Molecular FormulaC22H21BrN6O3
Molecular Weight497.35 g/mol
Exact Mass496.09
IUPAC Name(1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate
SMILESO=C(Nc1c[nH]c2ncc(Br)c(N3CC[C@@H](O)C3)c12)Oc1cnn(Cc2ccccc2)c1
InChIInChI=1S/C22H21BrN6O3/c23-17-9-24-21-19(20(17)28-7-6-15(30)12-28)18(10-25-21)27-22(31)32-16-8-26-29(13-16)11-14-4-2-1-3-5-14/h1-5,8-10,13,15,30H,6-7,11-12H2,(H,24,25)(H,27,31)/t15-/m1/s1
InChIKeyXHBQQOCUJGHOPN-OAHLLOKOSA-N
XLogP3.75
TPSA108.30 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.35
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate?
The IUPAC name of (1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate (CID 129110834) is (1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate.
What is the SMILES notation for (1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate?
The canonical SMILES for (1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate is O=C(Nc1c[nH]c2ncc(Br)c(N3CC[C@@H](O)C3)c12)Oc1cnn(Cc2ccccc2)c1.
What is the InChIKey of (1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate?
The InChIKey is XHBQQOCUJGHOPN-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H21BrN6O3/c23-17-9-24-21-19(20(17)28-7-6-15(30)12-28)18(10-25-21)27-22(31)32-16-8-26-29(13-16)11-14-4-2-1-3-5-14/h1-5,8-10,13,15,30H,6-7,11-12H2,(H,24,25)(H,27,31)/t15-/m1/s1.
What are the key properties of (1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate?
(1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate has a molecular weight of 497.35 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylpyrazol-4-yl) N-[5-bromo-4-[(3R)-3-hydroxypyrrolidin-1-yl]-1H-pyrrolo[2,3-b]pyridin-3-yl]carbamate is sourced from PubChem (CID 129110834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).