N'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide

C24H31N5 — CID 145324402

IUPACN'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide
SMILESCCCC1C=CC=c2c(cnn2Cc2ccc(/C(N)=N/C3CCCNC3)cc2)=C1
InChIInChI=1S/C24H31N5/c1-2-5-18-6-3-8-23-21(14-18)15-27-29(23)17-19-9-11-20(12-10-19)24(25)28-22-7-4-13-26-16-22/h3,6,8-12,14-15,18,22,26H,2,4-5,7,13,16-17H2,1H3,(H2,25,28)
InChIKeyKVHQDYPWCVRFAL-UHFFFAOYSA-N
MW389.55 g/mol
LogP1.94
Rot. Bonds6

About N'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide

N'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide (PubChem CID 145324402) has the molecular formula C24H31N5 and a molecular weight of 389.55 g/mol. Its IUPAC name is N'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide
PubChem CID145324402
Molecular FormulaC24H31N5
Molecular Weight389.55 g/mol
Exact Mass389.26
IUPAC NameN'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide
SMILESCCCC1C=CC=c2c(cnn2Cc2ccc(/C(N)=N/C3CCCNC3)cc2)=C1
InChIInChI=1S/C24H31N5/c1-2-5-18-6-3-8-23-21(14-18)15-27-29(23)17-19-9-11-20(12-10-19)24(25)28-22-7-4-13-26-16-22/h3,6,8-12,14-15,18,22,26H,2,4-5,7,13,16-17H2,1H3,(H2,25,28)
InChIKeyKVHQDYPWCVRFAL-UHFFFAOYSA-N
XLogP1.94
TPSA68.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.55
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide?
The IUPAC name of N'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide (CID 145324402) is N'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide.
What is the SMILES notation for N'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide?
The canonical SMILES for N'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide is CCCC1C=CC=c2c(cnn2Cc2ccc(/C(N)=N/C3CCCNC3)cc2)=C1.
What is the InChIKey of N'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide?
The InChIKey is KVHQDYPWCVRFAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5/c1-2-5-18-6-3-8-23-21(14-18)15-27-29(23)17-19-9-11-20(12-10-19)24(25)28-22-7-4-13-26-16-22/h3,6,8-12,14-15,18,22,26H,2,4-5,7,13,16-17H2,1H3,(H2,25,28).
What are the key properties of N'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide?
N'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide has a molecular weight of 389.55 g/mol, XLogP of 1.94, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-piperidin-3-yl-4-[(5-propyl-5H-cyclohepta[c]pyrazol-1-yl)methyl]benzenecarboximidamide is sourced from PubChem (CID 145324402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).