N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide

C14H21N3O — CID 141152943

IUPACN-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)c1cn[nH]c1)C2(C)C
InChIInChI=1S/C14H21N3O/c1-8-11-4-10(14(11,2)3)5-12(8)17-13(18)9-6-15-16-7-9/h6-8,10-12H,4-5H2,1-3H3,(H,15,16)(H,17,18)/t8-,10+,11-,12-/m1/s1
InChIKeyYZQMFUKTJAPGFY-SASUGWTJSA-N
MW247.34 g/mol
LogP2.21
Rot. Bonds2

About N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide

N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide (PubChem CID 141152943) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide
PubChem CID141152943
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC NameN-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide
SMILESC[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)c1cn[nH]c1)C2(C)C
InChIInChI=1S/C14H21N3O/c1-8-11-4-10(14(11,2)3)5-12(8)17-13(18)9-6-15-16-7-9/h6-8,10-12H,4-5H2,1-3H3,(H,15,16)(H,17,18)/t8-,10+,11-,12-/m1/s1
InChIKeyYZQMFUKTJAPGFY-SASUGWTJSA-N
XLogP2.21
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide?
The IUPAC name of N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide (CID 141152943) is N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide.
What is the SMILES notation for N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide?
The canonical SMILES for N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide is C[C@@H]1[C@H]2C[C@@H](C[C@H]1NC(=O)c1cn[nH]c1)C2(C)C.
What is the InChIKey of N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide?
The InChIKey is YZQMFUKTJAPGFY-SASUGWTJSA-N. The full InChI is InChI=1S/C14H21N3O/c1-8-11-4-10(14(11,2)3)5-12(8)17-13(18)9-6-15-16-7-9/h6-8,10-12H,4-5H2,1-3H3,(H,15,16)(H,17,18)/t8-,10+,11-,12-/m1/s1.
What are the key properties of N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide?
N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide has a molecular weight of 247.34 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 141152943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).