(1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide

C18H22N4O — CID 139020507

IUPAC(1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)[C@@H]1C[C@H]2CNC[C@H]21
InChIInChI=1S/C18H22N4O/c1-21(18(23)16-7-14-9-19-10-17(14)16)11-13-8-20-22(12-13)15-5-3-2-4-6-15/h2-6,8,12,14,16-17,19H,7,9-11H2,1H3/t14-,16+,17+/m0/s1
InChIKeyJDLCHKSMXHYIQT-USXIJHARSA-N
MW310.40 g/mol
LogP1.69
Rot. Bonds4

About (1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide

(1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide (PubChem CID 139020507) has the molecular formula C18H22N4O and a molecular weight of 310.40 g/mol. Its IUPAC name is (1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide.

Molecular Properties

Compound Name(1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide
PubChem CID139020507
Molecular FormulaC18H22N4O
Molecular Weight310.40 g/mol
Exact Mass310.18
IUPAC Name(1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide
SMILESCN(Cc1cnn(-c2ccccc2)c1)C(=O)[C@@H]1C[C@H]2CNC[C@H]21
InChIInChI=1S/C18H22N4O/c1-21(18(23)16-7-14-9-19-10-17(14)16)11-13-8-20-22(12-13)15-5-3-2-4-6-15/h2-6,8,12,14,16-17,19H,7,9-11H2,1H3/t14-,16+,17+/m0/s1
InChIKeyJDLCHKSMXHYIQT-USXIJHARSA-N
XLogP1.69
TPSA50.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.40
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-methyl-3-phenyl-N-[(1-phenylpyrazol-4-yl)methyl]pyrazolidine-4-carboxamide
CID 52990156
(1S,5R)-N-[[1-(3-methoxyphenyl)pyrazol-4-yl]methyl]-N-methyl-3-azabicyclo[3.1.0]hexane-6-carboxamide;hydrochloride
CID 154897157
N-methyl-1-methylsulfonyl-N-[(1-phenylpyrazol-4-yl)methyl]piperidine-4-carboxamide
CID 30039620
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]morpholine-3-carboxamide
CID 119694754
2-hydroxy-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 24551539
(3S)-N-methyl-1,1-dioxo-N-[(1-phenylpyrazol-4-yl)methyl]thiolane-3-carboxamide
CID 8962417
(2R,3S)-N,2-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]morpholine-3-carboxamide
CID 120920037
N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-2-sulfanylacetamide
CID 122174227
N,4-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8810657
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]acetamide
CID 21174664
N,5-dimethyl-N-[(1-phenylpyrazol-4-yl)methyl]thiophene-2-carboxamide
CID 17449715
3,4-difluoro-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 8950370

Frequently Asked Questions

What is the IUPAC name of (1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide?
The IUPAC name of (1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide (CID 139020507) is (1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide.
What is the SMILES notation for (1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide?
The canonical SMILES for (1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide is CN(Cc1cnn(-c2ccccc2)c1)C(=O)[C@@H]1C[C@H]2CNC[C@H]21.
What is the InChIKey of (1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide?
The InChIKey is JDLCHKSMXHYIQT-USXIJHARSA-N. The full InChI is InChI=1S/C18H22N4O/c1-21(18(23)16-7-14-9-19-10-17(14)16)11-13-8-20-22(12-13)15-5-3-2-4-6-15/h2-6,8,12,14,16-17,19H,7,9-11H2,1H3/t14-,16+,17+/m0/s1.
What are the key properties of (1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide?
(1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide has a molecular weight of 310.40 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,6R)-N-methyl-N-[(1-phenylpyrazol-4-yl)methyl]-3-azabicyclo[3.2.0]heptane-6-carboxamide is sourced from PubChem (CID 139020507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).