4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine

C21H25N5O — CID 95830944

IUPAC4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine
SMILESNc1cc(-c2cn[nH]c2[C@H]2CCN(CCOCc3ccccc3)C2)ccn1
InChIInChI=1S/C21H25N5O/c22-20-12-17(6-8-23-20)19-13-24-25-21(19)18-7-9-26(14-18)10-11-27-15-16-4-2-1-3-5-16/h1-6,8,12-13,18H,7,9-11,14-15H2,(H2,22,23)(H,24,25)/t18-/m0/s1
InChIKeyOGRUSMPENHMUHG-SFHVURJKSA-N
MW363.47 g/mol
LogP3.06
Rot. Bonds7

About 4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine

4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine (PubChem CID 95830944) has the molecular formula C21H25N5O and a molecular weight of 363.47 g/mol. Its IUPAC name is 4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine.

Molecular Properties

Compound Name4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine
PubChem CID95830944
Molecular FormulaC21H25N5O
Molecular Weight363.47 g/mol
Exact Mass363.21
IUPAC Name4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine
SMILESNc1cc(-c2cn[nH]c2[C@H]2CCN(CCOCc3ccccc3)C2)ccn1
InChIInChI=1S/C21H25N5O/c22-20-12-17(6-8-23-20)19-13-24-25-21(19)18-7-9-26(14-18)10-11-27-15-16-4-2-1-3-5-16/h1-6,8,12-13,18H,7,9-11,14-15H2,(H2,22,23)(H,24,25)/t18-/m0/s1
InChIKeyOGRUSMPENHMUHG-SFHVURJKSA-N
XLogP3.06
TPSA80.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[(3R)-3-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]piperidin-1-yl]-2-phenylmethoxyethanone
CID 95816762
4-[5-(1-methylpyrrolidin-3-yl)-1H-pyrazol-4-yl]pyridin-2-amine
CID 73439374
3-[4-(4-chlorophenyl)-1H-pyrazol-5-yl]-1-(2-phenylmethoxyethyl)piperidine
CID 110089792
4-[5-[(3S)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoic acid
CID 95821039
methyl 3-[5-[(3R)-1-(2-phenylmethoxyethyl)piperidin-3-yl]-1H-pyrazol-4-yl]benzoate
CID 95821041
(3S)-3-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]-N-(2-phenylethyl)piperidine-1-carboxamide
CID 95821027
1-[(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-3-phenoxypropan-1-one
CID 95817732
(2S)-2-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]-N-phenylpiperidine-1-carboxamide
CID 95821022
1,4-bis(2-phenylmethoxyethyl)piperazine
CID 2973061
1-ethyl-4-(4-phenyl-1H-pyrazol-5-yl)piperidine
CID 70765763
[(3R)-3-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-(6-fluoro-1H-indol-2-yl)methanone
CID 124964173
[(3R)-3-[4-(2-amino-4-pyridinyl)-1H-pyrazol-5-yl]pyrrolidin-1-yl]-(6-methyl-2-piperidin-1-ylpyrimidin-4-yl)methanone
CID 124962428

Frequently Asked Questions

What is the IUPAC name of 4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine?
The IUPAC name of 4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine (CID 95830944) is 4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine.
What is the SMILES notation for 4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine?
The canonical SMILES for 4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine is Nc1cc(-c2cn[nH]c2[C@H]2CCN(CCOCc3ccccc3)C2)ccn1.
What is the InChIKey of 4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine?
The InChIKey is OGRUSMPENHMUHG-SFHVURJKSA-N. The full InChI is InChI=1S/C21H25N5O/c22-20-12-17(6-8-23-20)19-13-24-25-21(19)18-7-9-26(14-18)10-11-27-15-16-4-2-1-3-5-16/h1-6,8,12-13,18H,7,9-11,14-15H2,(H2,22,23)(H,24,25)/t18-/m0/s1.
What are the key properties of 4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine?
4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine has a molecular weight of 363.47 g/mol, XLogP of 3.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[(3S)-1-(2-phenylmethoxyethyl)pyrrolidin-3-yl]-1H-pyrazol-4-yl]pyridin-2-amine is sourced from PubChem (CID 95830944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).