N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide

C22H26N5O2S+ — CID 9206828

IUPACN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)C[NH+]1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C22H25N5O2S/c1-16-21(17(2)27(24-16)18-7-4-3-5-8-18)23-20(28)15-25-10-12-26(13-11-25)22(29)19-9-6-14-30-19/h3-9,14H,10-13,15H2,1-2H3,(H,23,28)/p+1
InChIKeyDRJQYIICDSQRSZ-UHFFFAOYSA-O
MW424.55 g/mol
LogP1.53
Rot. Bonds5

About N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide

N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide (PubChem CID 9206828) has the molecular formula C22H26N5O2S+ and a molecular weight of 424.55 g/mol. Its IUPAC name is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide.

Molecular Properties

Compound NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
PubChem CID9206828
Molecular FormulaC22H26N5O2S+
Molecular Weight424.55 g/mol
Exact Mass424.18
IUPAC NameN-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide
SMILESCc1nn(-c2ccccc2)c(C)c1NC(=O)C[NH+]1CCN(C(=O)c2cccs2)CC1
InChIInChI=1S/C22H25N5O2S/c1-16-21(17(2)27(24-16)18-7-4-3-5-8-18)23-20(28)15-25-10-12-26(13-11-25)22(29)19-9-6-14-30-19/h3-9,14H,10-13,15H2,1-2H3,(H,23,28)/p+1
InChIKeyDRJQYIICDSQRSZ-UHFFFAOYSA-O
XLogP1.53
TPSA71.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.55
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-acetylpiperazin-1-ium-1-yl)-N-(3,5-dimethyl-1-phenylpyrazol-4-yl)acetamide
CID 8904097
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]acetamide
CID 8004774
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-oxo-4-thiophen-2-ylbutanoate
CID 7800048
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[(3S)-3-methylpiperidin-1-ium-1-yl]acetamide
CID 8903337
(4-ethylpiperazin-4-ium-1-yl)-thiophen-2-ylmethanone
CID 6965529
N-cyclopropyl-2-[[2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetyl]amino]benzamide
CID 9266837
[4-(2-phenylethyl)piperazin-4-ium-1-yl]-thiophen-2-ylmethanone
CID 7162031
N-[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-2-methylbenzamide
CID 51275540
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 6219875
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl]-[(1R)-1-phenylethyl]azanium
CID 8897851
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-phenylsulfanylacetamide
CID 78762299
[4-(6-ethyl-3-methyl-1-phenylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-thiophen-2-ylmethanone
CID 42671448

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide?
The IUPAC name of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide (CID 9206828) is N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide.
What is the SMILES notation for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide?
The canonical SMILES for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide is Cc1nn(-c2ccccc2)c(C)c1NC(=O)C[NH+]1CCN(C(=O)c2cccs2)CC1.
What is the InChIKey of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide?
The InChIKey is DRJQYIICDSQRSZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H25N5O2S/c1-16-21(17(2)27(24-16)18-7-4-3-5-8-18)23-20(28)15-25-10-12-26(13-11-25)22(29)19-9-6-14-30-19/h3-9,14H,10-13,15H2,1-2H3,(H,23,28)/p+1.
What are the key properties of N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide?
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide has a molecular weight of 424.55 g/mol, XLogP of 1.53, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-[4-(thiophene-2-carbonyl)piperazin-1-ium-1-yl]acetamide is sourced from PubChem (CID 9206828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).