[4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone

C25H26N6O — CID 138569911

IUPAC[4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(c2ccnc3[nH]c(-c4cnn(Cc5ccccc5)c4)cc23)CC1
InChIInChI=1S/C25H26N6O/c32-25(19-6-7-19)30-12-10-29(11-13-30)23-8-9-26-24-21(23)14-22(28-24)20-15-27-31(17-20)16-18-4-2-1-3-5-18/h1-5,8-9,14-15,17,19H,6-7,10-13,16H2,(H,26,28)
InChIKeyRYQVFHQHHKRTLV-UHFFFAOYSA-N
MW426.52 g/mol
LogP3.53
Rot. Bonds5

About [4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone

[4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone (PubChem CID 138569911) has the molecular formula C25H26N6O and a molecular weight of 426.52 g/mol. Its IUPAC name is [4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
PubChem CID138569911
Molecular FormulaC25H26N6O
Molecular Weight426.52 g/mol
Exact Mass426.22
IUPAC Name[4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
SMILESO=C(C1CC1)N1CCN(c2ccnc3[nH]c(-c4cnn(Cc5ccccc5)c4)cc23)CC1
InChIInChI=1S/C25H26N6O/c32-25(19-6-7-19)30-12-10-29(11-13-30)23-8-9-26-24-21(23)14-22(28-24)20-15-27-31(17-20)16-18-4-2-1-3-5-18/h1-5,8-9,14-15,17,19H,6-7,10-13,16H2,(H,26,28)
InChIKeyRYQVFHQHHKRTLV-UHFFFAOYSA-N
XLogP3.53
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

cyclopropyl-[4-[2-(3-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569970
cyclohexyl-[4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone;formonitrile
CID 142563199
1-[4-[4-[4-(cyclopropanecarbonyl)piperazin-1-yl]-1H-pyrrolo[2,3-b]pyridin-2-yl]phenyl]propan-1-one
CID 138570218
cyclopropyl-[4-[2-[4-(trifluoromethyl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138569894
cyclopropyl-[4-[2-[4-(2-hydroxypropan-2-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138570476
[4-[2-(4-cyclobutyloxyphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone
CID 138569901
cyclopropyl-[4-[2-[4-(4-propan-2-ylpiperazin-1-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 142563291
cyclopropyl-[4-[2-[4-[2-(2,2-difluoroethylamino)ethylamino]phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138570269
methyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570202
cyclobutylmethyl 4-[2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazine-1-carboxylate
CID 138570026
cyclopropyl-[4-[2-[4-(3,3-difluoropiperidin-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]methanone
CID 138570087
[4-[2-(1,5-dimethylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-(4-methylcyclohexyl)methanone
CID 166959265

Frequently Asked Questions

What is the IUPAC name of [4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone?
The IUPAC name of [4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone (CID 138569911) is [4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone?
The canonical SMILES for [4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone is O=C(C1CC1)N1CCN(c2ccnc3[nH]c(-c4cnn(Cc5ccccc5)c4)cc23)CC1.
What is the InChIKey of [4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone?
The InChIKey is RYQVFHQHHKRTLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N6O/c32-25(19-6-7-19)30-12-10-29(11-13-30)23-8-9-26-24-21(23)14-22(28-24)20-15-27-31(17-20)16-18-4-2-1-3-5-18/h1-5,8-9,14-15,17,19H,6-7,10-13,16H2,(H,26,28).
What are the key properties of [4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone?
[4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone has a molecular weight of 426.52 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-(1-benzylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-4-yl]piperazin-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 138569911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).