3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile

C19H33N5 — CID 41041937

IUPAC3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1NCCCCCc1[nH]nc(N)c1C#N
InChIInChI=1S/C19H33N5/c1-13(2)15-9-8-14(3)11-18(15)22-10-6-4-5-7-17-16(12-20)19(21)24-23-17/h13-15,18,22H,4-11H2,1-3H3,(H3,21,23,24)/t14-,15-,18-/m1/s1
InChIKeyXKDHYEOFUXGLJE-IIDMSEBBSA-N
MW331.51 g/mol
LogP3.63
Rot. Bonds8

About 3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile

3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile (PubChem CID 41041937) has the molecular formula C19H33N5 and a molecular weight of 331.51 g/mol. Its IUPAC name is 3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile.

Molecular Properties

Compound Name3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile
PubChem CID41041937
Molecular FormulaC19H33N5
Molecular Weight331.51 g/mol
Exact Mass331.27
IUPAC Name3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile
SMILESCC(C)[C@H]1CC[C@@H](C)C[C@H]1NCCCCCc1[nH]nc(N)c1C#N
InChIInChI=1S/C19H33N5/c1-13(2)15-9-8-14(3)11-18(15)22-10-6-4-5-7-17-16(12-20)19(21)24-23-17/h13-15,18,22H,4-11H2,1-3H3,(H3,21,23,24)/t14-,15-,18-/m1/s1
InChIKeyXKDHYEOFUXGLJE-IIDMSEBBSA-N
XLogP3.63
TPSA90.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.51
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile?
The IUPAC name of 3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile (CID 41041937) is 3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile.
What is the SMILES notation for 3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile?
The canonical SMILES for 3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile is CC(C)[C@H]1CC[C@@H](C)C[C@H]1NCCCCCc1[nH]nc(N)c1C#N.
What is the InChIKey of 3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile?
The InChIKey is XKDHYEOFUXGLJE-IIDMSEBBSA-N. The full InChI is InChI=1S/C19H33N5/c1-13(2)15-9-8-14(3)11-18(15)22-10-6-4-5-7-17-16(12-20)19(21)24-23-17/h13-15,18,22H,4-11H2,1-3H3,(H3,21,23,24)/t14-,15-,18-/m1/s1.
What are the key properties of 3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile?
3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile has a molecular weight of 331.51 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-[5-[[(1R,2R,5R)-5-methyl-2-propan-2-ylcyclohexyl]amino]pentyl]-1H-pyrazole-4-carbonitrile is sourced from PubChem (CID 41041937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).