3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile

C27H31N7 — CID 139030500

IUPAC3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile
SMILESCC(C)N1CCN(Cc2ccc(Cn3ccc4ccc(-c5[nH]nc(N)c5C#N)cc43)cc2)CC1
InChIInChI=1S/C27H31N7/c1-19(2)33-13-11-32(12-14-33)17-20-3-5-21(6-4-20)18-34-10-9-22-7-8-23(15-25(22)34)26-24(16-28)27(29)31-30-26/h3-10,15,19H,11-14,17-18H2,1-2H3,(H3,29,30,31)
InChIKeyZLJXHHAUABPXJM-UHFFFAOYSA-N
MW453.59 g/mol
LogP4.06
Rot. Bonds6

About 3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile

3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile (PubChem CID 139030500) has the molecular formula C27H31N7 and a molecular weight of 453.59 g/mol. Its IUPAC name is 3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile
PubChem CID139030500
Molecular FormulaC27H31N7
Molecular Weight453.59 g/mol
Exact Mass453.26
IUPAC Name3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile
SMILESCC(C)N1CCN(Cc2ccc(Cn3ccc4ccc(-c5[nH]nc(N)c5C#N)cc43)cc2)CC1
InChIInChI=1S/C27H31N7/c1-19(2)33-13-11-32(12-14-33)17-20-3-5-21(6-4-20)18-34-10-9-22-7-8-23(15-25(22)34)26-24(16-28)27(29)31-30-26/h3-10,15,19H,11-14,17-18H2,1-2H3,(H3,29,30,31)
InChIKeyZLJXHHAUABPXJM-UHFFFAOYSA-N
XLogP4.06
TPSA89.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile (CID 139030500) is 3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile is CC(C)N1CCN(Cc2ccc(Cn3ccc4ccc(-c5[nH]nc(N)c5C#N)cc43)cc2)CC1.
What is the InChIKey of 3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile?
The InChIKey is ZLJXHHAUABPXJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7/c1-19(2)33-13-11-32(12-14-33)17-20-3-5-21(6-4-20)18-34-10-9-22-7-8-23(15-25(22)34)26-24(16-28)27(29)31-30-26/h3-10,15,19H,11-14,17-18H2,1-2H3,(H3,29,30,31).
What are the key properties of 3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile has a molecular weight of 453.59 g/mol, XLogP of 4.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[1-[[4-[(4-propan-2-ylpiperazin-1-yl)methyl]phenyl]methyl]indol-6-yl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 139030500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).