N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine

C25H33FN6 — CID 42690427

IUPACN-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine
SMILESCc1nn(-c2ccc(F)cc2)c(N2CCN(C)CC2)c1CN(Cc1cccn1C)C1CC1
InChIInChI=1S/C25H33FN6/c1-19-24(18-31(21-10-11-21)17-23-5-4-12-29(23)3)25(30-15-13-28(2)14-16-30)32(27-19)22-8-6-20(26)7-9-22/h4-9,12,21H,10-11,13-18H2,1-3H3
InChIKeyXMIXSWVSJYWJDA-UHFFFAOYSA-N
MW436.58 g/mol
LogP3.57
Rot. Bonds7

About N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine

N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine (PubChem CID 42690427) has the molecular formula C25H33FN6 and a molecular weight of 436.58 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine
PubChem CID42690427
Molecular FormulaC25H33FN6
Molecular Weight436.58 g/mol
Exact Mass436.28
IUPAC NameN-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine
SMILESCc1nn(-c2ccc(F)cc2)c(N2CCN(C)CC2)c1CN(Cc1cccn1C)C1CC1
InChIInChI=1S/C25H33FN6/c1-19-24(18-31(21-10-11-21)17-23-5-4-12-29(23)3)25(30-15-13-28(2)14-16-30)32(27-19)22-8-6-20(26)7-9-22/h4-9,12,21H,10-11,13-18H2,1-3H3
InChIKeyXMIXSWVSJYWJDA-UHFFFAOYSA-N
XLogP3.57
TPSA32.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.58
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine?
The IUPAC name of N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine (CID 42690427) is N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine.
What is the SMILES notation for N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine?
The canonical SMILES for N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine is Cc1nn(-c2ccc(F)cc2)c(N2CCN(C)CC2)c1CN(Cc1cccn1C)C1CC1.
What is the InChIKey of N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine?
The InChIKey is XMIXSWVSJYWJDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN6/c1-19-24(18-31(21-10-11-21)17-23-5-4-12-29(23)3)25(30-15-13-28(2)14-16-30)32(27-19)22-8-6-20(26)7-9-22/h4-9,12,21H,10-11,13-18H2,1-3H3.
What are the key properties of N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine?
N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine has a molecular weight of 436.58 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)-3-methyl-5-(4-methylpiperazin-1-yl)pyrazol-4-yl]methyl]-N-[(1-methylpyrrol-2-yl)methyl]cyclopropanamine is sourced from PubChem (CID 42690427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).