(1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

C20H27N5O — CID 118794355

IUPAC(1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)N3CC[C@@H]4CC[C@H](C3)N4C)cc2)n1
InChIInChI=1S/C20H27N5O/c1-14-12-15(2)25(22-14)18-6-4-16(5-7-18)21-20(26)24-11-10-17-8-9-19(13-24)23(17)3/h4-7,12,17,19H,8-11,13H2,1-3H3,(H,21,26)/t17-,19+/m0/s1
InChIKeyGOZCACYQQDEZCJ-PKOBYXMFSA-N
MW353.47 g/mol
LogP3.19
Rot. Bonds2

About (1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide

(1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (PubChem CID 118794355) has the molecular formula C20H27N5O and a molecular weight of 353.47 g/mol. Its IUPAC name is (1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.

Molecular Properties

Compound Name(1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
PubChem CID118794355
Molecular FormulaC20H27N5O
Molecular Weight353.47 g/mol
Exact Mass353.22
IUPAC Name(1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
SMILESCc1cc(C)n(-c2ccc(NC(=O)N3CC[C@@H]4CC[C@H](C3)N4C)cc2)n1
InChIInChI=1S/C20H27N5O/c1-14-12-15(2)25(22-14)18-6-4-16(5-7-18)21-20(26)24-11-10-17-8-9-19(13-24)23(17)3/h4-7,12,17,19H,8-11,13H2,1-3H3,(H,21,26)/t17-,19+/m0/s1
InChIKeyGOZCACYQQDEZCJ-PKOBYXMFSA-N
XLogP3.19
TPSA53.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.47
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,6R)-9-methyl-N-[4-(3-methyl-2-oxoimidazolidin-1-yl)phenyl]-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 133117257
(3S)-3-(3,5-dimethylpyrazol-1-yl)-N-[4-(2-methylimidazol-1-yl)phenyl]pyrrolidine-1-carboxamide
CID 125161273
9-methyl-N-(1-phenylpyrazol-4-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 71867133
9-methyl-N-(4-methyl-1-phenylpyrazol-3-yl)-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide
CID 71867151
(2R)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-hydroxyethyl)piperidine-2-carboxamide
CID 97280925
3-[(dimethylamino)methyl]-N-[6-(3,5-dimethylpyrazol-1-yl)-3-pyridinyl]pyrrolidine-1-carboxamide
CID 138042793
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(thian-4-yl)piperidine-2-carboxamide
CID 45235295
N-[3-(3,5-dimethylpyrazol-1-yl)phenyl]-4-(oxan-4-yl)piperazine-1-carboxamide
CID 126773025
(3S)-N-(1,2-benzoxazol-6-yl)-3-(3,5-dimethylpyrazol-1-yl)pyrrolidine-1-carboxamide
CID 97436775
(3S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-pyrimidin-2-ylpiperidine-3-carboxamide
CID 37037042
N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-1-(2-thiophen-3-ylacetyl)piperidine-4-carboxamide
CID 42244842
(4-aminopiperidin-1-yl)-[4-(3,5-dimethylpyrazol-1-yl)phenyl]methanone;hydrochloride
CID 119376722

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The IUPAC name of (1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide (CID 118794355) is (1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide.
What is the SMILES notation for (1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The canonical SMILES for (1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is Cc1cc(C)n(-c2ccc(NC(=O)N3CC[C@@H]4CC[C@H](C3)N4C)cc2)n1.
What is the InChIKey of (1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
The InChIKey is GOZCACYQQDEZCJ-PKOBYXMFSA-N. The full InChI is InChI=1S/C20H27N5O/c1-14-12-15(2)25(22-14)18-6-4-16(5-7-18)21-20(26)24-11-10-17-8-9-19(13-24)23(17)3/h4-7,12,17,19H,8-11,13H2,1-3H3,(H,21,26)/t17-,19+/m0/s1.
What are the key properties of (1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide?
(1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide has a molecular weight of 353.47 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-N-[4-(3,5-dimethylpyrazol-1-yl)phenyl]-9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carboxamide is sourced from PubChem (CID 118794355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).