1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

C21H32N6O — CID 111318084

IUPAC1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCc1ccn(-c2ccc(OC)cc2)n1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H32N6O/c1-16(2)26-12-9-17(10-13-26)24-21(22-3)23-15-18-11-14-27(25-18)19-5-7-20(28-4)8-6-19/h5-8,11,14,16-17H,9-10,12-13,15H2,1-4H3,(H2,22,23,24)
InChIKeyPUEBMXGOFJQJTL-UHFFFAOYSA-N
MW384.53 g/mol
LogP2.42
Rot. Bonds6

About 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine

1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (PubChem CID 111318084) has the molecular formula C21H32N6O and a molecular weight of 384.53 g/mol. Its IUPAC name is 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.

Molecular Properties

Compound Name1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
PubChem CID111318084
Molecular FormulaC21H32N6O
Molecular Weight384.53 g/mol
Exact Mass384.26
IUPAC Name1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
SMILESC/N=C(\NCc1ccn(-c2ccc(OC)cc2)n1)NC1CCN(C(C)C)CC1
InChIInChI=1S/C21H32N6O/c1-16(2)26-12-9-17(10-13-26)24-21(22-3)23-15-18-11-14-27(25-18)19-5-7-20(28-4)8-6-19/h5-8,11,14,16-17H,9-10,12-13,15H2,1-4H3,(H2,22,23,24)
InChIKeyPUEBMXGOFJQJTL-UHFFFAOYSA-N
XLogP2.42
TPSA66.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.53
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3-ethylsulfinylcyclohexyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 109436883
1-cyclopropyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 110934345
1-[3-(4-methoxyphenoxy)propyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318730
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-propylguanidine;hydroiodide
CID 111227214
1-cyclopentyl-2-methyl-3-[(1-phenylpyrazol-3-yl)methyl]guanidine;hydroiodide
CID 110990848
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine
CID 111259009
2-methyl-1-[(6-methyl-2-pyridinyl)methyl]-3-(1-propan-2-ylpiperidin-4-yl)guanidine
CID 111318828
1-[3-(4-methoxyphenyl)butyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine;hydroiodide
CID 111774887
2-methyl-1-[(1-phenylpyrazol-3-yl)methyl]-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018098
ethyl 4-[[N'-methyl-N-[(1-phenylpyrazol-3-yl)methyl]carbamimidoyl]amino]piperidine-1-carboxylate
CID 111328454
1-(3-ethoxypropyl)-3-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methylguanidine
CID 111223721
2-methyl-1-[1-(4-methylphenyl)pyrrolidin-3-yl]-3-[(1-phenylpyrazol-3-yl)methyl]guanidine
CID 111923799

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The IUPAC name of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine (CID 111318084) is 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine.
What is the SMILES notation for 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The canonical SMILES for 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is C/N=C(\NCc1ccn(-c2ccc(OC)cc2)n1)NC1CCN(C(C)C)CC1.
What is the InChIKey of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
The InChIKey is PUEBMXGOFJQJTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N6O/c1-16(2)26-12-9-17(10-13-26)24-21(22-3)23-15-18-11-14-27(25-18)19-5-7-20(28-4)8-6-19/h5-8,11,14,16-17H,9-10,12-13,15H2,1-4H3,(H2,22,23,24).
What are the key properties of 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine?
1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine has a molecular weight of 384.53 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(4-methoxyphenyl)pyrazol-3-yl]methyl]-2-methyl-3-(1-propan-2-ylpiperidin-4-yl)guanidine is sourced from PubChem (CID 111318084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).