(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid

C19H25N5O3 — CID 135124505

IUPAC(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid
SMILESCCn1nnc2c(C)c([C@H](c3cc(CO)n(C)n3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C19H25N5O3/c1-6-24-15-8-7-13(11(2)17(15)20-22-24)16(19(3,4)18(26)27)14-9-12(10-25)23(5)21-14/h7-9,16,25H,6,10H2,1-5H3,(H,26,27)/t16-/m1/s1
InChIKeyZHYDQUBQHMKPKM-MRXNPFEDSA-N
MW371.44 g/mol
LogP2.23
Rot. Bonds6

About (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid (PubChem CID 135124505) has the molecular formula C19H25N5O3 and a molecular weight of 371.44 g/mol. Its IUPAC name is (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid.

Molecular Properties

Compound Name(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid
PubChem CID135124505
Molecular FormulaC19H25N5O3
Molecular Weight371.44 g/mol
Exact Mass371.20
IUPAC Name(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid
SMILESCCn1nnc2c(C)c([C@H](c3cc(CO)n(C)n3)C(C)(C)C(=O)O)ccc21
InChIInChI=1S/C19H25N5O3/c1-6-24-15-8-7-13(11(2)17(15)20-22-24)16(19(3,4)18(26)27)14-9-12(10-25)23(5)21-14/h7-9,16,25H,6,10H2,1-5H3,(H,26,27)/t16-/m1/s1
InChIKeyZHYDQUBQHMKPKM-MRXNPFEDSA-N
XLogP2.23
TPSA106.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methylthiophen-2-yl]-2,2-dimethylpropanoic acid
CID 135124627
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[1-methyl-5-[[(4S)-4-methyl-1,1-dioxo-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl]methyl]pyrazol-3-yl]propanoic acid
CID 135124343
3-[5-chloro-4-[(4-methoxyphenyl)methoxymethyl]thiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123900
3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-[(4-methoxyphenyl)methoxymethyl]-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoic acid
CID 135124548
benzyl (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[3-(hydroxymethyl)-4-methylphenyl]-2,2-dimethylpropanoate
CID 135142029
benzyl 3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[4-(hydroxymethyl)-5-methyl-1,3-thiazol-2-yl]-2,2-dimethylpropanoate
CID 135143095
(3R)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-6-[(14-methyl-2,2-dioxo-7,10-dioxa-2λ6-thia-3,12-diazabicyclo[9.4.0]pentadeca-1(11),12,14-trien-3-yl)methyl]-2-pyridinyl]propanoic acid
CID 163537700
3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethyl-3-[5-methyl-4-[[8-methyl-1'-[(2-methylpropan-2-yl)oxycarbonyl]-1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,3'-azetidine]-2-yl]methyl]-2-pyridinyl]propanoic acid
CID 156756603
3-[4-[(4-ethyl-1,1-dihydroxy-3,4-dihydropyrido[4,3-b][1,4,5]oxathiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403299
(3S)-3-[3-[[(2R)-2-ethyl-3,5-dihydro-2H-pyrido[2,3-f][1,4]oxazepin-4-yl]methyl]-4-methylphenyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 135123673
3-[4-[(1,1-dihydroxy-4-methyl-4,5-dihydro-3H-pyrido[2,3-f]thiazepin-2-yl)methyl]-5-methylthiophen-2-yl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146403306
3-[6-[(1,1-dioxospiro[3H-pyrido[2,3-b][1,4,5]oxathiazepine-4,4'-oxane]-2-yl)methyl]-5-methyl-2-pyridinyl]-3-(1-ethyl-4-methylbenzotriazol-5-yl)-2,2-dimethylpropanoic acid
CID 146372590

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid?
The IUPAC name of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid (CID 135124505) is (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid.
What is the SMILES notation for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid?
The canonical SMILES for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid is CCn1nnc2c(C)c([C@H](c3cc(CO)n(C)n3)C(C)(C)C(=O)O)ccc21.
What is the InChIKey of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid?
The InChIKey is ZHYDQUBQHMKPKM-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H25N5O3/c1-6-24-15-8-7-13(11(2)17(15)20-22-24)16(19(3,4)18(26)27)14-9-12(10-25)23(5)21-14/h7-9,16,25H,6,10H2,1-5H3,(H,26,27)/t16-/m1/s1.
What are the key properties of (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid?
(3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid has a molecular weight of 371.44 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(1-ethyl-4-methylbenzotriazol-5-yl)-3-[5-(hydroxymethyl)-1-methylpyrazol-3-yl]-2,2-dimethylpropanoic acid is sourced from PubChem (CID 135124505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).