1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile

C16H20FN7 — CID 59144928

IUPAC1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(CCCCN2CCN(c3ncc(F)cn3)CC2)c1
InChIInChI=1S/C16H20FN7/c17-15-11-19-16(20-12-15)23-7-5-22(6-8-23)3-1-2-4-24-13-14(9-18)10-21-24/h10-13H,1-8H2
InChIKeyMKLDNVBIOYCUPM-UHFFFAOYSA-N
MW329.38 g/mol
LogP1.29
Rot. Bonds6

About 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile

1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile (PubChem CID 59144928) has the molecular formula C16H20FN7 and a molecular weight of 329.38 g/mol. Its IUPAC name is 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile
PubChem CID59144928
Molecular FormulaC16H20FN7
Molecular Weight329.38 g/mol
Exact Mass329.18
IUPAC Name1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(CCCCN2CCN(c3ncc(F)cn3)CC2)c1
InChIInChI=1S/C16H20FN7/c17-15-11-19-16(20-12-15)23-7-5-22(6-8-23)3-1-2-4-24-13-14(9-18)10-21-24/h10-13H,1-8H2
InChIKeyMKLDNVBIOYCUPM-UHFFFAOYSA-N
XLogP1.29
TPSA73.87 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.38
LogP ≤ 51.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile (CID 59144928) is 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile is N#Cc1cnn(CCCCN2CCN(c3ncc(F)cn3)CC2)c1.
What is the InChIKey of 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile?
The InChIKey is MKLDNVBIOYCUPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN7/c17-15-11-19-16(20-12-15)23-7-5-22(6-8-23)3-1-2-4-24-13-14(9-18)10-21-24/h10-13H,1-8H2.
What are the key properties of 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile?
1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile has a molecular weight of 329.38 g/mol, XLogP of 1.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(5-fluoropyrimidin-2-yl)piperazin-1-yl]butyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 59144928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).