(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

C17H23N5O2 — CID 50962779

IUPAC(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@@H]1C[C@@H](CO)N(C(=O)c2[nH]nc(N)c2-c2ccccc2)C1
InChIInChI=1S/C17H23N5O2/c1-21(2)12-8-13(10-23)22(9-12)17(24)15-14(16(18)20-19-15)11-6-4-3-5-7-11/h3-7,12-13,23H,8-10H2,1-2H3,(H3,18,19,20)/t12-,13+/m1/s1
InChIKeyPCKNOJHGSGUNFU-OLZOCXBDSA-N
MW329.40 g/mol
LogP0.80
Rot. Bonds4

About (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone

(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 50962779) has the molecular formula C17H23N5O2 and a molecular weight of 329.40 g/mol. Its IUPAC name is (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
PubChem CID50962779
Molecular FormulaC17H23N5O2
Molecular Weight329.40 g/mol
Exact Mass329.19
IUPAC Name(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
SMILESCN(C)[C@@H]1C[C@@H](CO)N(C(=O)c2[nH]nc(N)c2-c2ccccc2)C1
InChIInChI=1S/C17H23N5O2/c1-21(2)12-8-13(10-23)22(9-12)17(24)15-14(16(18)20-19-15)11-6-4-3-5-7-11/h3-7,12-13,23H,8-10H2,1-2H3,(H3,18,19,20)/t12-,13+/m1/s1
InChIKeyPCKNOJHGSGUNFU-OLZOCXBDSA-N
XLogP0.80
TPSA98.48 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(3R,4R)-3-[[ethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-[3-(4-fluorophenyl)-1H-pyrazol-5-yl]methanone
CID 70705355
[(3R,4R)-3-[(dimethylamino)methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 70784731
{(3S*,5R*)-5-{[(2-methoxyethyl)(methyl)amino]methyl}-1-[(4-methyl-3-phenyl-1H-pyrazol-5-yl)carbonyl]piperidin-3-yl}methanol
CID 72843079
methyl (2S,4S)-4-[(3-amino-4-phenyl-1H-pyrazole-5-carbonyl)amino]-1-methylpyrrolidine-2-carboxylate
CID 50948067
3-amino-N-[(1R,5S,6R,7R)-7-ethyl-2-oxabicyclo[3.2.0]heptan-6-yl]-4-phenyl-1H-pyrazole-5-carboxamide
CID 91769725
[(3R,4R)-3-(hydroxymethyl)-4-[(4-methylpiperazin-1-yl)methyl]pyrrolidin-1-yl]-(3-phenyl-1H-pyrazol-5-yl)methanone
CID 72862196
2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-[5-[2-(hydroxymethyl)pyrrolidine-1-carbonyl]-1H-pyrazol-3-yl]butanamide
CID 68898603
5-(1,3-Dihydroxypropan-2-yl)-4-(4-fluorophenyl)-3-(2-methylpropyl)-2,4-dihydropyrrolo[3,4-c]pyrazol-6-one
CID 170421675
[3-(2-fluorophenyl)-1H-pyrazol-5-yl]-[(3R,4R)-3-[[2-hydroxyethyl(methyl)amino]methyl]-4-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 70733773
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 109872688
[3-(4-fluorophenyl)-1H-pyrazol-5-yl]-[2-(2-hydroxypropan-2-yl)pyrrolidin-1-yl]methanone
CID 112384372
(2S,4R)-4-(dimethylamino)-1-[3-(2-fluorophenyl)-1H-pyrazole-5-carbonyl]pyrrolidine-2-carboxylic acid
CID 118794066

Frequently Asked Questions

What is the IUPAC name of (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone (CID 50962779) is (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is CN(C)[C@@H]1C[C@@H](CO)N(C(=O)c2[nH]nc(N)c2-c2ccccc2)C1.
What is the InChIKey of (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is PCKNOJHGSGUNFU-OLZOCXBDSA-N. The full InChI is InChI=1S/C17H23N5O2/c1-21(2)12-8-13(10-23)22(9-12)17(24)15-14(16(18)20-19-15)11-6-4-3-5-7-11/h3-7,12-13,23H,8-10H2,1-2H3,(H3,18,19,20)/t12-,13+/m1/s1.
What are the key properties of (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone?
(3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 329.40 g/mol, XLogP of 0.80, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-amino-4-phenyl-1H-pyrazol-5-yl)-[(2S,4R)-4-(dimethylamino)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 50962779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).