3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde

C12H13N3O2 — CID 138111408

IUPAC3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
SMILESCOc1ccc(Cn2cc(C=O)c(N)n2)cc1
InChIInChI=1S/C12H13N3O2/c1-17-11-4-2-9(3-5-11)6-15-7-10(8-16)12(13)14-15/h2-5,7-8H,6H2,1H3,(H2,13,14)
InChIKeyYOZITDVRMBHRTO-UHFFFAOYSA-N
MW231.26 g/mol
LogP1.33
Rot. Bonds4

About 3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde

3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde (PubChem CID 138111408) has the molecular formula C12H13N3O2 and a molecular weight of 231.26 g/mol. Its IUPAC name is 3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde.

Molecular Properties

Compound Name3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
PubChem CID138111408
Molecular FormulaC12H13N3O2
Molecular Weight231.26 g/mol
Exact Mass231.10
IUPAC Name3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
SMILESCOc1ccc(Cn2cc(C=O)c(N)n2)cc1
InChIInChI=1S/C12H13N3O2/c1-17-11-4-2-9(3-5-11)6-15-7-10(8-16)12(13)14-15/h2-5,7-8H,6H2,1H3,(H2,13,14)
InChIKeyYOZITDVRMBHRTO-UHFFFAOYSA-N
XLogP1.33
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.26
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-amino-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanol
CID 174330913
4-benzyl-1-[(4-methoxyphenyl)methyl]pyrazol-3-amine
CID 163384213
3-bromo-4-fluoro-1-[(4-methoxyphenyl)methyl]pyrazole
CID 118618664
[1-[(4-methoxyphenyl)methyl]pyrazol-3-yl]boronic acid
CID 175477435
1-[3-(difluoromethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 66668959
3-(2-methoxyethyl)-1-[(3-methoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 144897485
2,8-bis[(4-methoxyphenyl)methyl]-1,9-dioxopyrido[4,3-b][1,6]naphthyridine-4,6-dicarbaldehyde
CID 101008201
3-[(4-phenylmethoxyphenyl)methoxy]-1-[(4-phenylmethoxyphenyl)methyl]pyrazole-4-carbaldehyde
CID 23024793
3-(4-methoxyphenyl)-1-propylpyrazole-4-carbaldehyde
CID 61266299
6-methoxy-1-[(4-methoxyphenyl)methyl]indole-3-carbaldehyde
CID 141464853
4-[3-(methoxymethyl)-1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]-1,3-thiazol-2-amine
CID 86692031
1-[(4-methoxyphenyl)methyl]-4-nitro-3-(trifluoromethyl)pyrazole
CID 118678592

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde?
The IUPAC name of 3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde (CID 138111408) is 3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde.
What is the SMILES notation for 3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde?
The canonical SMILES for 3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde is COc1ccc(Cn2cc(C=O)c(N)n2)cc1.
What is the InChIKey of 3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde?
The InChIKey is YOZITDVRMBHRTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O2/c1-17-11-4-2-9(3-5-11)6-15-7-10(8-16)12(13)14-15/h2-5,7-8H,6H2,1H3,(H2,13,14).
What are the key properties of 3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde?
3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde has a molecular weight of 231.26 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(4-methoxyphenyl)methyl]pyrazole-4-carbaldehyde is sourced from PubChem (CID 138111408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).