N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine

C16H25N5 — CID 50982298

IUPACN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine
SMILESCC(CCn1cccn1)NCc1n[nH]c2c1CCCCC2
InChIInChI=1S/C16H25N5/c1-13(8-11-21-10-5-9-18-21)17-12-16-14-6-3-2-4-7-15(14)19-20-16/h5,9-10,13,17H,2-4,6-8,11-12H2,1H3,(H,19,20)
InChIKeyARCJOAPWPZDIEK-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.44
Rot. Bonds6

About N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine

N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine (PubChem CID 50982298) has the molecular formula C16H25N5 and a molecular weight of 287.41 g/mol. Its IUPAC name is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine
PubChem CID50982298
Molecular FormulaC16H25N5
Molecular Weight287.41 g/mol
Exact Mass287.21
IUPAC NameN-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine
SMILESCC(CCn1cccn1)NCc1n[nH]c2c1CCCCC2
InChIInChI=1S/C16H25N5/c1-13(8-11-21-10-5-9-18-21)17-12-16-14-6-3-2-4-7-15(14)19-20-16/h5,9-10,13,17H,2-4,6-8,11-12H2,1H3,(H,19,20)
InChIKeyARCJOAPWPZDIEK-UHFFFAOYSA-N
XLogP2.44
TPSA58.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine?
The IUPAC name of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine (CID 50982298) is N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine is CC(CCn1cccn1)NCc1n[nH]c2c1CCCCC2.
What is the InChIKey of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine?
The InChIKey is ARCJOAPWPZDIEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5/c1-13(8-11-21-10-5-9-18-21)17-12-16-14-6-3-2-4-7-15(14)19-20-16/h5,9-10,13,17H,2-4,6-8,11-12H2,1H3,(H,19,20).
What are the key properties of N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine?
N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine has a molecular weight of 287.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-4-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 50982298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).