(2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine

C18H23N5O — CID 95277535

IUPAC(2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCOc1cccc(-c2[nH]ncc2CN[C@@H](C)[C@@H](C)n2cccn2)c1
InChIInChI=1S/C18H23N5O/c1-13(14(2)23-9-5-8-21-23)19-11-16-12-20-22-18(16)15-6-4-7-17(10-15)24-3/h4-10,12-14,19H,11H2,1-3H3,(H,20,22)/t13-,14+/m0/s1
InChIKeyLMJHTWOPJQTMAK-UONOGXRCSA-N
MW325.42 g/mol
LogP3.02
Rot. Bonds7

About (2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine

(2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine (PubChem CID 95277535) has the molecular formula C18H23N5O and a molecular weight of 325.42 g/mol. Its IUPAC name is (2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine.

Molecular Properties

Compound Name(2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
PubChem CID95277535
Molecular FormulaC18H23N5O
Molecular Weight325.42 g/mol
Exact Mass325.19
IUPAC Name(2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
SMILESCOc1cccc(-c2[nH]ncc2CN[C@@H](C)[C@@H](C)n2cccn2)c1
InChIInChI=1S/C18H23N5O/c1-13(14(2)23-9-5-8-21-23)19-11-16-12-20-22-18(16)15-6-4-7-17(10-15)24-3/h4-10,12-14,19H,11H2,1-3H3,(H,20,22)/t13-,14+/m0/s1
InChIKeyLMJHTWOPJQTMAK-UONOGXRCSA-N
XLogP3.02
TPSA67.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.42
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,3R)-N-[[5-(3-methylphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95276265
(2R,3S)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95276405
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-1-amine
CID 47271559
(2R,3S)-N-[(5-fluoro-2-methoxyphenyl)methyl]-3-pyrazol-1-ylbutan-2-amine
CID 95759601
N-[[5-(3-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]propan-2-amine
CID 79484999
[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methanamine
CID 79487408
(2S,3S)-3-(4-methylpyrazol-1-yl)-N-[(5-phenyl-1H-pyrazol-4-yl)methyl]butan-2-amine
CID 95286276
(2S,3R)-N-[2-(3-methoxyphenyl)sulfonylethyl]-3-pyrazol-1-ylbutan-2-amine
CID 95346111
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-5-(1-phenylpropyl)-1,3,4-thiadiazol-2-amine
CID 167920161
N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-(2-morpholin-4-yl-3-pyridinyl)methanamine;hydrochloride
CID 167956831
N-[[5-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-1-[2-(pyrazol-1-ylmethyl)phenyl]methanamine
CID 17446645
1-[5-(3-ethoxyphenyl)-1H-pyrazol-4-yl]-N-methylmethanamine
CID 79484904

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
The IUPAC name of (2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine (CID 95277535) is (2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine.
What is the SMILES notation for (2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
The canonical SMILES for (2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine is COc1cccc(-c2[nH]ncc2CN[C@@H](C)[C@@H](C)n2cccn2)c1.
What is the InChIKey of (2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
The InChIKey is LMJHTWOPJQTMAK-UONOGXRCSA-N. The full InChI is InChI=1S/C18H23N5O/c1-13(14(2)23-9-5-8-21-23)19-11-16-12-20-22-18(16)15-6-4-7-17(10-15)24-3/h4-10,12-14,19H,11H2,1-3H3,(H,20,22)/t13-,14+/m0/s1.
What are the key properties of (2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine?
(2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine has a molecular weight of 325.42 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[[5-(3-methoxyphenyl)-1H-pyrazol-4-yl]methyl]-3-pyrazol-1-ylbutan-2-amine is sourced from PubChem (CID 95277535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).