N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide

C21H30FN5O2 — CID 112803454

IUPACN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)NCCCn2nc(C)cc2C)CC1
InChIInChI=1S/C21H30FN5O2/c1-16-13-17(2)27(24-16)8-4-7-23-21(28)26-11-9-25(10-12-26)15-18-14-19(22)5-6-20(18)29-3/h5-6,13-14H,4,7-12,15H2,1-3H3,(H,23,28)
InChIKeyYMIRKOMNFATPOW-UHFFFAOYSA-N
MW403.50 g/mol
LogP2.57
Rot. Bonds7

About N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide

N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide (PubChem CID 112803454) has the molecular formula C21H30FN5O2 and a molecular weight of 403.50 g/mol. Its IUPAC name is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide
PubChem CID112803454
Molecular FormulaC21H30FN5O2
Molecular Weight403.50 g/mol
Exact Mass403.24
IUPAC NameN-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide
SMILESCOc1ccc(F)cc1CN1CCN(C(=O)NCCCn2nc(C)cc2C)CC1
InChIInChI=1S/C21H30FN5O2/c1-16-13-17(2)27(24-16)8-4-7-23-21(28)26-11-9-25(10-12-26)15-18-14-19(22)5-6-20(18)29-3/h5-6,13-14H,4,7-12,15H2,1-3H3,(H,23,28)
InChIKeyYMIRKOMNFATPOW-UHFFFAOYSA-N
XLogP2.57
TPSA62.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.50
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[(2,5-dimethoxyphenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N'-methylpiperazine-1-carboximidamide
CID 111303017
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]azepane-1-carboxamide
CID 115575262
2-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]acetamide
CID 8871885
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(2-phenoxyethyl)piperazine-1-carboxamide
CID 119064710
4-[2-(difluoromethoxy)benzoyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide
CID 78888146
3-(2,3-dimethoxyphenyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]pyrrolidine-1-carboxamide
CID 119067242
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-(hydroxymethyl)piperidine-1-carboxamide
CID 110894833
4-[2-(diethylamino)-2-oxoethyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-1,4-diazepane-1-carboxamide
CID 86999458
2-amino-1-[4-[(5-fluoro-2-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 98023481
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-2,4-difluorobenzamide
CID 30288354
4-(2,4-dichlorobenzoyl)-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carboxamide
CID 78888150
4-[(2-chlorophenyl)methyl]-N-[3-(3,5-dimethylpyrazol-1-yl)propyl]piperazine-1-carbothioamide
CID 19574540

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide?
The IUPAC name of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide (CID 112803454) is N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide.
What is the SMILES notation for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide?
The canonical SMILES for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide is COc1ccc(F)cc1CN1CCN(C(=O)NCCCn2nc(C)cc2C)CC1.
What is the InChIKey of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide?
The InChIKey is YMIRKOMNFATPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30FN5O2/c1-16-13-17(2)27(24-16)8-4-7-23-21(28)26-11-9-25(10-12-26)15-18-14-19(22)5-6-20(18)29-3/h5-6,13-14H,4,7-12,15H2,1-3H3,(H,23,28).
What are the key properties of N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide?
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide has a molecular weight of 403.50 g/mol, XLogP of 2.57, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-4-[(5-fluoro-2-methoxyphenyl)methyl]piperazine-1-carboxamide is sourced from PubChem (CID 112803454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).