(1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol

C14H21N5O2 — CID 167871476

IUPAC(1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol
SMILESCOc1c(CN[C@H]2C[C@@H](O)[C@@H]2n2cccn2)c(C)nn1C
InChIInChI=1S/C14H21N5O2/c1-9-10(14(21-3)18(2)17-9)8-15-11-7-12(20)13(11)19-6-4-5-16-19/h4-6,11-13,15,20H,7-8H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyXTWRDSWUIOEQHE-YNEHKIRRSA-N
MW291.36 g/mol
LogP0.40
Rot. Bonds5

About (1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol

(1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol (PubChem CID 167871476) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is (1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol.

Molecular Properties

Compound Name(1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol
PubChem CID167871476
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Name(1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol
SMILESCOc1c(CN[C@H]2C[C@@H](O)[C@@H]2n2cccn2)c(C)nn1C
InChIInChI=1S/C14H21N5O2/c1-9-10(14(21-3)18(2)17-9)8-15-11-7-12(20)13(11)19-6-4-5-16-19/h4-6,11-13,15,20H,7-8H2,1-3H3/t11-,12+,13+/m0/s1
InChIKeyXTWRDSWUIOEQHE-YNEHKIRRSA-N
XLogP0.40
TPSA77.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 50.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]cyclohexan-1-ol
CID 115600762
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 104705178
2-[[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]methyl]phenol
CID 115603366
N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-1-[3-(pyrazol-1-ylmethyl)phenyl]methanamine
CID 51105192
(1S)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]-2,3-dihydro-1H-inden-1-amine
CID 94822388
(4S)-4-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-1-phenylpyrrolidin-2-one
CID 94824770
1-(2-ethylphenyl)-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-amine
CID 51105415
3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]piperidin-2-one
CID 113229761
1-[2-(2-fluorophenyl)cyclopropyl]-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]urea
CID 86792722
2-methoxy-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 115600579
(1R)-1-cyclopentyl-N-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methyl]ethanamine
CID 104860862
2-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]propane-1,3-diol
CID 115655444

Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol?
The IUPAC name of (1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol (CID 167871476) is (1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol.
What is the SMILES notation for (1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol?
The canonical SMILES for (1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol is COc1c(CN[C@H]2C[C@@H](O)[C@@H]2n2cccn2)c(C)nn1C.
What is the InChIKey of (1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol?
The InChIKey is XTWRDSWUIOEQHE-YNEHKIRRSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-9-10(14(21-3)18(2)17-9)8-15-11-7-12(20)13(11)19-6-4-5-16-19/h4-6,11-13,15,20H,7-8H2,1-3H3/t11-,12+,13+/m0/s1.
What are the key properties of (1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol?
(1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol has a molecular weight of 291.36 g/mol, XLogP of 0.40, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S)-3-[(5-methoxy-1,3-dimethylpyrazol-4-yl)methylamino]-2-pyrazol-1-ylcyclobutan-1-ol is sourced from PubChem (CID 167871476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).