1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile

C30H25N5O — CID 155557420

IUPAC1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)N2CCN(C(c3ccc4ccccc4c3)c3ccc4ccccc4c3)CC2)c1
InChIInChI=1S/C30H25N5O/c31-19-22-20-32-35(21-22)30(36)34-15-13-33(14-16-34)29(27-11-9-23-5-1-3-7-25(23)17-27)28-12-10-24-6-2-4-8-26(24)18-28/h1-12,17-18,20-21,29H,13-16H2
InChIKeyUJIAUZYNODIQTQ-UHFFFAOYSA-N
MW471.56 g/mol
LogP5.44
Rot. Bonds3

About 1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile

1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile (PubChem CID 155557420) has the molecular formula C30H25N5O and a molecular weight of 471.56 g/mol. Its IUPAC name is 1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile.

Molecular Properties

Compound Name1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile
PubChem CID155557420
Molecular FormulaC30H25N5O
Molecular Weight471.56 g/mol
Exact Mass471.21
IUPAC Name1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile
SMILESN#Cc1cnn(C(=O)N2CCN(C(c3ccc4ccccc4c3)c3ccc4ccccc4c3)CC2)c1
InChIInChI=1S/C30H25N5O/c31-19-22-20-32-35(21-22)30(36)34-15-13-33(14-16-34)29(27-11-9-23-5-1-3-7-25(23)17-27)28-12-10-24-6-2-4-8-26(24)18-28/h1-12,17-18,20-21,29H,13-16H2
InChIKeyUJIAUZYNODIQTQ-UHFFFAOYSA-N
XLogP5.44
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.56
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile?
The IUPAC name of 1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile (CID 155557420) is 1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile.
What is the SMILES notation for 1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile?
The canonical SMILES for 1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile is N#Cc1cnn(C(=O)N2CCN(C(c3ccc4ccccc4c3)c3ccc4ccccc4c3)CC2)c1.
What is the InChIKey of 1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile?
The InChIKey is UJIAUZYNODIQTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N5O/c31-19-22-20-32-35(21-22)30(36)34-15-13-33(14-16-34)29(27-11-9-23-5-1-3-7-25(23)17-27)28-12-10-24-6-2-4-8-26(24)18-28/h1-12,17-18,20-21,29H,13-16H2.
What are the key properties of 1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile?
1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile has a molecular weight of 471.56 g/mol, XLogP of 5.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(dinaphthalen-2-ylmethyl)piperazine-1-carbonyl]pyrazole-4-carbonitrile is sourced from PubChem (CID 155557420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).