[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone

C26H32BrN5O — CID 19590119

IUPAC[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone
SMILESCCCCn1nc(C)c2c(C(=O)N3CCN(Cc4cccc(Br)c4)CC3)cc(C3CC3)nc21
InChIInChI=1S/C26H32BrN5O/c1-3-4-10-32-25-24(18(2)29-32)22(16-23(28-25)20-8-9-20)26(33)31-13-11-30(12-14-31)17-19-6-5-7-21(27)15-19/h5-7,15-16,20H,3-4,8-14,17H2,1-2H3
InChIKeyBYWHBMFQVPWTEX-UHFFFAOYSA-N
MW510.48 g/mol
LogP5.14
Rot. Bonds7

About [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone

[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone (PubChem CID 19590119) has the molecular formula C26H32BrN5O and a molecular weight of 510.48 g/mol. Its IUPAC name is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone.

Molecular Properties

Compound Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone
PubChem CID19590119
Molecular FormulaC26H32BrN5O
Molecular Weight510.48 g/mol
Exact Mass509.18
IUPAC Name[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone
SMILESCCCCn1nc(C)c2c(C(=O)N3CCN(Cc4cccc(Br)c4)CC3)cc(C3CC3)nc21
InChIInChI=1S/C26H32BrN5O/c1-3-4-10-32-25-24(18(2)29-32)22(16-23(28-25)20-8-9-20)26(33)31-13-11-30(12-14-31)17-19-6-5-7-21(27)15-19/h5-7,15-16,20H,3-4,8-14,17H2,1-2H3
InChIKeyBYWHBMFQVPWTEX-UHFFFAOYSA-N
XLogP5.14
TPSA54.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.48
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone?
The IUPAC name of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone (CID 19590119) is [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone.
What is the SMILES notation for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone?
The canonical SMILES for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone is CCCCn1nc(C)c2c(C(=O)N3CCN(Cc4cccc(Br)c4)CC3)cc(C3CC3)nc21.
What is the InChIKey of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone?
The InChIKey is BYWHBMFQVPWTEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32BrN5O/c1-3-4-10-32-25-24(18(2)29-32)22(16-23(28-25)20-8-9-20)26(33)31-13-11-30(12-14-31)17-19-6-5-7-21(27)15-19/h5-7,15-16,20H,3-4,8-14,17H2,1-2H3.
What are the key properties of [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone?
[4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone has a molecular weight of 510.48 g/mol, XLogP of 5.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3-bromophenyl)methyl]piperazin-1-yl]-(1-butyl-6-cyclopropyl-3-methylpyrazolo[5,4-b]pyridin-4-yl)methanone is sourced from PubChem (CID 19590119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).