methyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate

C19H22N6O3 — CID 125447777

IUPACmethyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1-c1cccc(C(=O)N[C@H](c2ncnn2C)C(C)C)c1
InChIInChI=1S/C19H22N6O3/c1-11(2)15(17-20-10-22-25(17)3)23-18(26)13-7-5-6-12(8-13)14-9-21-24-16(14)19(27)28-4/h5-11,15H,1-4H3,(H,21,24)(H,23,26)/t15-/m0/s1
InChIKeyCWIXQIRYPFQGJU-HNNXBMFYSA-N
MW382.42 g/mol
LogP2.12
Rot. Bonds6

About methyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate

methyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate (PubChem CID 125447777) has the molecular formula C19H22N6O3 and a molecular weight of 382.42 g/mol. Its IUPAC name is methyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate
PubChem CID125447777
Molecular FormulaC19H22N6O3
Molecular Weight382.42 g/mol
Exact Mass382.18
IUPAC Namemethyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate
SMILESCOC(=O)c1[nH]ncc1-c1cccc(C(=O)N[C@H](c2ncnn2C)C(C)C)c1
InChIInChI=1S/C19H22N6O3/c1-11(2)15(17-20-10-22-25(17)3)23-18(26)13-7-5-6-12(8-13)14-9-21-24-16(14)19(27)28-4/h5-11,15H,1-4H3,(H,21,24)(H,23,26)/t15-/m0/s1
InChIKeyCWIXQIRYPFQGJU-HNNXBMFYSA-N
XLogP2.12
TPSA114.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate?
The IUPAC name of methyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate (CID 125447777) is methyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate.
What is the SMILES notation for methyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate?
The canonical SMILES for methyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate is COC(=O)c1[nH]ncc1-c1cccc(C(=O)N[C@H](c2ncnn2C)C(C)C)c1.
What is the InChIKey of methyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate?
The InChIKey is CWIXQIRYPFQGJU-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H22N6O3/c1-11(2)15(17-20-10-22-25(17)3)23-18(26)13-7-5-6-12(8-13)14-9-21-24-16(14)19(27)28-4/h5-11,15H,1-4H3,(H,21,24)(H,23,26)/t15-/m0/s1.
What are the key properties of methyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate?
methyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate has a molecular weight of 382.42 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[[(1S)-2-methyl-1-(2-methyl-1,2,4-triazol-3-yl)propyl]carbamoyl]phenyl]-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 125447777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).