2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

C16H20N4O3 — CID 50977840

IUPAC2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1C(NC(=O)c1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C16H20N4O3/c1-9-13(10(2)19-18-9)14(16(22)23)17-15(21)11-5-7-12(8-6-11)20(3)4/h5-8,14H,1-4H3,(H,17,21)(H,18,19)(H,22,23)
InChIKeyHDWDPUGURQJIAO-UHFFFAOYSA-N
MW316.36 g/mol
LogP1.65
Rot. Bonds5

About 2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (PubChem CID 50977840) has the molecular formula C16H20N4O3 and a molecular weight of 316.36 g/mol. Its IUPAC name is 2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
PubChem CID50977840
Molecular FormulaC16H20N4O3
Molecular Weight316.36 g/mol
Exact Mass316.15
IUPAC Name2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1C(NC(=O)c1ccc(N(C)C)cc1)C(=O)O
InChIInChI=1S/C16H20N4O3/c1-9-13(10(2)19-18-9)14(16(22)23)17-15(21)11-5-7-12(8-6-11)20(3)4/h5-8,14H,1-4H3,(H,17,21)(H,18,19)(H,22,23)
InChIKeyHDWDPUGURQJIAO-UHFFFAOYSA-N
XLogP1.65
TPSA98.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.36
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(1,3-benzodioxole-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95216398
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid
CID 95204371
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[3-[(4-fluorobenzoyl)amino]propanoylamino]acetic acid
CID 95200085
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(1H-indazole-3-carbonylamino)acetic acid
CID 95207525
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 50952889
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 50980967
(2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95218140
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(quinoline-4-carbonylamino)acetic acid
CID 95189770
(2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95209759
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[1-(2-methoxyphenyl)pyrazole-4-carbonyl]amino]acetic acid
CID 97275524
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 64975087
4-(dimethylamino)-N-propan-2-ylbenzamide
CID 18712040

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The IUPAC name of 2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (CID 50977840) is 2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for 2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for 2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is Cc1n[nH]c(C)c1C(NC(=O)c1ccc(N(C)C)cc1)C(=O)O.
What is the InChIKey of 2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The InChIKey is HDWDPUGURQJIAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3/c1-9-13(10(2)19-18-9)14(16(22)23)17-15(21)11-5-7-12(8-6-11)20(3)4/h5-8,14H,1-4H3,(H,17,21)(H,18,19)(H,22,23).
What are the key properties of 2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid has a molecular weight of 316.36 g/mol, XLogP of 1.65, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 50977840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).