2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

C24H30N6O — CID 118297896

IUPAC2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1cc(C(=O)N2CC(CC#N)(N3CCC(N[C@@H]4CC4c4ccccc4)CC3)C2)cn1
InChIInChI=1S/C24H30N6O/c1-28-15-19(14-26-28)23(31)29-16-24(17-29,9-10-25)30-11-7-20(8-12-30)27-22-13-21(22)18-5-3-2-4-6-18/h2-6,14-15,20-22,27H,7-9,11-13,16-17H2,1H3/t21?,22-/m1/s1
InChIKeyBBEZPWPHOQIEGI-FOIFJWKZSA-N
MW418.55 g/mol
LogP2.14
Rot. Bonds6

About 2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile

2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 118297896) has the molecular formula C24H30N6O and a molecular weight of 418.55 g/mol. Its IUPAC name is 2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
PubChem CID118297896
Molecular FormulaC24H30N6O
Molecular Weight418.55 g/mol
Exact Mass418.25
IUPAC Name2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1cc(C(=O)N2CC(CC#N)(N3CCC(N[C@@H]4CC4c4ccccc4)CC3)C2)cn1
InChIInChI=1S/C24H30N6O/c1-28-15-19(14-26-28)23(31)29-16-24(17-29,9-10-25)30-11-7-20(8-12-30)27-22-13-21(22)18-5-3-2-4-6-18/h2-6,14-15,20-22,27H,7-9,11-13,16-17H2,1H3/t21?,22-/m1/s1
InChIKeyBBEZPWPHOQIEGI-FOIFJWKZSA-N
XLogP2.14
TPSA77.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.55
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-isopropylphenyl)-1-[(1-isopropyl-1H-pyrazol-4-yl)carbonyl]-3-piperidinamine
CID 24817215
1-Isopropyl-1H-pyrazole-4-carboxylic acid benzyl-cyclopentylcarbamoylmethyl-amide
CID 654451
US9670157, 89 1-[4-(2-Oxo-2H-pyridin-1-ylmethyl)-benzyl]-1H-pyrazole-4-carboxylic acid 4-(1-amino-cyclopropyl)-benzylamide
CID 90280105
US9994546, Example 81
CID 118297932
US9994546, Example 98
CID 118297939
US9994546, Example 112
CID 118297952
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 106 3-(4-{[4-(methoxymethyl)-4-({[(1R,2S)-2-phenylcyclopropyl]amino}methyl)piperidin-1-yl]carbonyl}-1H-pyrazol-1-yl)propanenitrile
CID 118302846
1-[4-(4-Methyl-pyrazol-1-ylmethyl)-benzyl]-1H-pyrazole-4-carboxylic acid 4-(1-amino-cyclopropyl)-benzylamide
CID 126614042
1-Isopropyl-1H-pyrazole-4-carboxylic acid benzyl-(tert-butylcarbamoyl-methyl)-amide
CID 3221063

Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile (CID 118297896) is 2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is Cn1cc(C(=O)N2CC(CC#N)(N3CCC(N[C@@H]4CC4c4ccccc4)CC3)C2)cn1.
What is the InChIKey of 2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is BBEZPWPHOQIEGI-FOIFJWKZSA-N. The full InChI is InChI=1S/C24H30N6O/c1-28-15-19(14-26-28)23(31)29-16-24(17-29,9-10-25)30-11-7-20(8-12-30)27-22-13-21(22)18-5-3-2-4-6-18/h2-6,14-15,20-22,27H,7-9,11-13,16-17H2,1H3/t21?,22-/m1/s1.
What are the key properties of 2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 418.55 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylpyrazole-4-carbonyl)-3-[4-[[(1R)-2-phenylcyclopropyl]amino]piperidin-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 118297896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).