N-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

C20H21N9O2 — CID 139428016

IUPACN-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESC#Cc1ccc(CN2CCN(C(=O)n3ccc(NC(C)=O)n3)CC2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C20H21N9O2/c1-3-15-4-5-16(17(12-15)19-22-25-26-23-19)13-27-8-10-28(11-9-27)20(31)29-7-6-18(24-29)21-14(2)30/h1,4-7,12H,8-11,13H2,2H3,(H,21,24,30)(H,22,23,25,26)
InChIKeyNYKGMLWSXDHNCD-UHFFFAOYSA-N
MW419.45 g/mol
LogP0.79
Rot. Bonds4

About N-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide

N-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (PubChem CID 139428016) has the molecular formula C20H21N9O2 and a molecular weight of 419.45 g/mol. Its IUPAC name is N-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.

Molecular Properties

Compound NameN-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
PubChem CID139428016
Molecular FormulaC20H21N9O2
Molecular Weight419.45 g/mol
Exact Mass419.18
IUPAC NameN-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
SMILESC#Cc1ccc(CN2CCN(C(=O)n3ccc(NC(C)=O)n3)CC2)c(-c2nn[nH]n2)c1
InChIInChI=1S/C20H21N9O2/c1-3-15-4-5-16(17(12-15)19-22-25-26-23-19)13-27-8-10-28(11-9-27)20(31)29-7-6-18(24-29)21-14(2)30/h1,4-7,12H,8-11,13H2,2H3,(H,21,24,30)(H,22,23,25,26)
InChIKeyNYKGMLWSXDHNCD-UHFFFAOYSA-N
XLogP0.79
TPSA124.93 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.45
LogP ≤ 50.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[1-[4-[[4-chloro-2-(diethylamino)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 145315568
N-[1-[4-[(4-chloro-2-morpholin-4-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332264
2-[4-[2-[[4-(3-acetamidopyrazole-1-carbonyl)piperazin-1-yl]methyl]-5-methylphenyl]piperazin-1-yl]acetic acid
CID 161482700
acetyl chloride;(3-aminopyrazol-1-yl)-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]methanone;N-[1-[4-[(4-methyl-2-pyrrolidin-1-ylphenyl)methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 158524917
N-[1-[4-[[2-(4-ethylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332203
[4-[(4-methyl-2-piperidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158132179
N-[1-[4-[[4-chloro-2-(8-oxa-2-azaspiro[4.5]decan-2-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide
CID 135332034
[3-(methylsulfanylamino)pyrazol-1-yl]-[4-[[2-[4-(2H-tetrazol-5-yl)piperidin-1-yl]-4-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 155062159
[4-[[2-(4-cyclopropylpiperazin-1-yl)-4-methylphenyl]methyl]piperazin-1-yl]-[3-(prop-1-en-2-ylamino)pyrazol-1-yl]methanone
CID 158518240
[4-[(4-chloro-2-pyrrolidin-1-ylphenyl)methyl]piperazin-1-yl]-[3-(methylsulfanylamino)pyrazol-1-yl]methanone
CID 145315810
4-methyl-1-[4-[[4-(2H-tetrazol-5-yl)-2-(trifluoromethyl)phenyl]methyl]piperazine-1-carbonyl]pyrazole-3-carboxylic acid
CID 163742749
1-[[4-methyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine
CID 159710709

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The IUPAC name of N-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide (CID 139428016) is N-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide.
What is the SMILES notation for N-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The canonical SMILES for N-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is C#Cc1ccc(CN2CCN(C(=O)n3ccc(NC(C)=O)n3)CC2)c(-c2nn[nH]n2)c1.
What is the InChIKey of N-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
The InChIKey is NYKGMLWSXDHNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N9O2/c1-3-15-4-5-16(17(12-15)19-22-25-26-23-19)13-27-8-10-28(11-9-27)20(31)29-7-6-18(24-29)21-14(2)30/h1,4-7,12H,8-11,13H2,2H3,(H,21,24,30)(H,22,23,25,26).
What are the key properties of N-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide?
N-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide has a molecular weight of 419.45 g/mol, XLogP of 0.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-[[4-ethynyl-2-(2H-tetrazol-5-yl)phenyl]methyl]piperazine-1-carbonyl]pyrazol-3-yl]acetamide is sourced from PubChem (CID 139428016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).