1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine

C16H27N3 — CID 115400788

IUPAC1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine
SMILESCC(C)n1cc(NC2C(C)(C)[C@H]3CC[C@]2(C)C3)cn1
InChIInChI=1S/C16H27N3/c1-11(2)19-10-13(9-17-19)18-14-15(3,4)12-6-7-16(14,5)8-12/h9-12,14,18H,6-8H2,1-5H3/t12-,14?,16+/m0/s1
InChIKeyACRQOJHVPHZHHH-RAAOQPIXSA-N
MW261.41 g/mol
LogP4.09
Rot. Bonds3

About 1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine

1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine (PubChem CID 115400788) has the molecular formula C16H27N3 and a molecular weight of 261.41 g/mol. Its IUPAC name is 1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine.

Molecular Properties

Compound Name1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine
PubChem CID115400788
Molecular FormulaC16H27N3
Molecular Weight261.41 g/mol
Exact Mass261.22
IUPAC Name1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine
SMILESCC(C)n1cc(NC2C(C)(C)[C@H]3CC[C@]2(C)C3)cn1
InChIInChI=1S/C16H27N3/c1-11(2)19-10-13(9-17-19)18-14-15(3,4)12-6-7-16(14,5)8-12/h9-12,14,18H,6-8H2,1-5H3/t12-,14?,16+/m0/s1
InChIKeyACRQOJHVPHZHHH-RAAOQPIXSA-N
XLogP4.09
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine?
The IUPAC name of 1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine (CID 115400788) is 1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine.
What is the SMILES notation for 1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine?
The canonical SMILES for 1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine is CC(C)n1cc(NC2C(C)(C)[C@H]3CC[C@]2(C)C3)cn1.
What is the InChIKey of 1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine?
The InChIKey is ACRQOJHVPHZHHH-RAAOQPIXSA-N. The full InChI is InChI=1S/C16H27N3/c1-11(2)19-10-13(9-17-19)18-14-15(3,4)12-6-7-16(14,5)8-12/h9-12,14,18H,6-8H2,1-5H3/t12-,14?,16+/m0/s1.
What are the key properties of 1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine?
1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine has a molecular weight of 261.41 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-N-[(1R,4S)-1,3,3-trimethyl-2-bicyclo[2.2.1]heptanyl]pyrazol-4-amine is sourced from PubChem (CID 115400788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).