3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile

C24H31N5O2 — CID 118302846

IUPAC3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)c2cnn(CCC#N)c2)CC1
InChIInChI=1S/C24H31N5O2/c1-31-18-24(17-26-22-14-21(22)19-6-3-2-4-7-19)8-12-28(13-9-24)23(30)20-15-27-29(16-20)11-5-10-25/h2-4,6-7,15-16,21-22,26H,5,8-9,11-14,17-18H2,1H3/t21?,22-/m1/s1
InChIKeyFYXGBMSOQNXDQJ-FOIFJWKZSA-N
MW421.55 g/mol
LogP2.81
Rot. Bonds9

About 3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile

3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile (PubChem CID 118302846) has the molecular formula C24H31N5O2 and a molecular weight of 421.55 g/mol. Its IUPAC name is 3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile
PubChem CID118302846
Molecular FormulaC24H31N5O2
Molecular Weight421.55 g/mol
Exact Mass421.25
IUPAC Name3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile
SMILESCOCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)c2cnn(CCC#N)c2)CC1
InChIInChI=1S/C24H31N5O2/c1-31-18-24(17-26-22-14-21(22)19-6-3-2-4-7-19)8-12-28(13-9-24)23(30)20-15-27-29(16-20)11-5-10-25/h2-4,6-7,15-16,21-22,26H,5,8-9,11-14,17-18H2,1H3/t21?,22-/m1/s1
InChIKeyFYXGBMSOQNXDQJ-FOIFJWKZSA-N
XLogP2.81
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile with MolForge

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Related Compounds

N-(4-isopropylphenyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinamine
CID 24817215
US9994546, Example 80
CID 118297896
US9670210, Example 42 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(1-methyl-1H-pyrazol-3-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302743
US9670210, Example 103 2-(4-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}-1H-pyrazol-1-yl)ethanol
CID 118302751
US9670210, Example 104 (1R,2S) inverted question markN-{[1-{[1-(2-methoxyethyl)-1H-pyrazol-4-yl]carbonyl}-4-(methoxymethyl)piperidin-4-yl]methyl}-2-phenylcyclopropanamine
CID 118302787
US9670210, Example 105 (1R,2S) inverted question markN-({4-(methoxymethyl)-1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]piperidin-4-yl}methyl)-2-phenylcyclopropanamine
CID 118302816
US9670210, Example 107 3-(3-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}-1H-pyrazol-1-yl)propanenitrile
CID 118302854
1-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-2-(2-phenylethyl)piperidine
CID 70783329
2-ethyl-9-[(1-methyl-1H-pyrazol-4-yl)carbonyl]-4-phenyl-2,9-diazaspiro[5.5]undecane
CID 72859563
[4-[Benzyl(oxan-4-yl)amino]piperidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 91916238
N-(1-benzylpiperidin-4-yl)-1-methylpyrazole-4-carboxamide
CID 45796471
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-1-benzylpyrazole-4-carboxamide
CID 45804989

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile?
The IUPAC name of 3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile (CID 118302846) is 3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile?
The canonical SMILES for 3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile is COCC1(CN[C@@H]2CC2c2ccccc2)CCN(C(=O)c2cnn(CCC#N)c2)CC1.
What is the InChIKey of 3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile?
The InChIKey is FYXGBMSOQNXDQJ-FOIFJWKZSA-N. The full InChI is InChI=1S/C24H31N5O2/c1-31-18-24(17-26-22-14-21(22)19-6-3-2-4-7-19)8-12-28(13-9-24)23(30)20-15-27-29(16-20)11-5-10-25/h2-4,6-7,15-16,21-22,26H,5,8-9,11-14,17-18H2,1H3/t21?,22-/m1/s1.
What are the key properties of 3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile?
3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile has a molecular weight of 421.55 g/mol, XLogP of 2.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(methoxymethyl)-4-[[[(1R)-2-phenylcyclopropyl]amino]methyl]piperidine-1-carbonyl]pyrazol-1-yl]propanenitrile is sourced from PubChem (CID 118302846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).