[4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone

C20H28N4O3 — CID 119663438

IUPAC[4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone
SMILESCOc1ccc(Cn2cc(C(=O)N3CCC(OCCCN)CC3)cn2)cc1
InChIInChI=1S/C20H28N4O3/c1-26-18-5-3-16(4-6-18)14-24-15-17(13-22-24)20(25)23-10-7-19(8-11-23)27-12-2-9-21/h3-6,13,15,19H,2,7-12,14,21H2,1H3
InChIKeyCDTKFCIHCNGQIR-UHFFFAOYSA-N
MW372.47 g/mol
LogP1.91
Rot. Bonds8

About [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone

[4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone (PubChem CID 119663438) has the molecular formula C20H28N4O3 and a molecular weight of 372.47 g/mol. Its IUPAC name is [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone.

Molecular Properties

Compound Name[4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone
PubChem CID119663438
Molecular FormulaC20H28N4O3
Molecular Weight372.47 g/mol
Exact Mass372.22
IUPAC Name[4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone
SMILESCOc1ccc(Cn2cc(C(=O)N3CCC(OCCCN)CC3)cn2)cc1
InChIInChI=1S/C20H28N4O3/c1-26-18-5-3-16(4-6-18)14-24-15-17(13-22-24)20(25)23-10-7-19(8-11-23)27-12-2-9-21/h3-6,13,15,19H,2,7-12,14,21H2,1H3
InChIKeyCDTKFCIHCNGQIR-UHFFFAOYSA-N
XLogP1.91
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[1-(1-benzylpyrazole-4-carbonyl)piperidin-4-yl]-(4-methoxyphenyl)methanone
CID 25475301
1-[1-[(4-methoxyphenyl)methyl]pyrazole-4-carbonyl]-5-methylpiperidine-3-carboxylic acid
CID 122118368
1-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]ethanone
CID 83894143
[4-(3-aminopropoxy)piperidin-1-yl]-[4-(4-methylpyrazol-1-yl)phenyl]methanone
CID 119662578
1-[4-(3-aminopropoxy)piperidin-1-yl]-5-(4-methoxyphenyl)pentane-1,5-dione;hydrochloride
CID 119662784
(3S)-3-hydroxy-N-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]pyrrolidine-1-carboxamide
CID 124855487
[4-(3-aminopropoxy)piperidin-1-yl]-[5-(4-chlorophenyl)-3-pyridinyl]methanone
CID 119663953
7,8-dihydro-5H-pyrido[4,3-c]pyridazin-6-yl-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone
CID 167745776
[4-[(4-bromopyrazol-1-yl)methyl]phenyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 35323460
[4-(3-aminopropoxy)piperidin-1-yl]-(4-butoxy-3-chloro-5-methoxyphenyl)methanone
CID 119664059
[1-[(2-chlorophenyl)methyl]pyrazol-4-yl]-(4-phenylmethoxypiperidin-1-yl)methanone
CID 55460804
[4-(3-aminopropoxy)piperidin-1-yl]-[2-(4-ethoxyphenyl)-1,3-thiazol-4-yl]methanone
CID 119661713

Frequently Asked Questions

What is the IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone?
The IUPAC name of [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone (CID 119663438) is [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone.
What is the SMILES notation for [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone?
The canonical SMILES for [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone is COc1ccc(Cn2cc(C(=O)N3CCC(OCCCN)CC3)cn2)cc1.
What is the InChIKey of [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone?
The InChIKey is CDTKFCIHCNGQIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O3/c1-26-18-5-3-16(4-6-18)14-24-15-17(13-22-24)20(25)23-10-7-19(8-11-23)27-12-2-9-21/h3-6,13,15,19H,2,7-12,14,21H2,1H3.
What are the key properties of [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone?
[4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone has a molecular weight of 372.47 g/mol, XLogP of 1.91, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-aminopropoxy)piperidin-1-yl]-[1-[(4-methoxyphenyl)methyl]pyrazol-4-yl]methanone is sourced from PubChem (CID 119663438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).