methyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate

C18H23N3O6 — CID 15212777

IUPACmethyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)OCc2ccccc2)N=NC[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H23N3O6/c1-17(2)26-11-14(27-17)13-9-19-21-18(13,15(22)24-3)20-16(23)25-10-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,20,23)/t13-,14+,18-/m0/s1
InChIKeySZTIRTQKESYPEF-IYOUNJFTSA-N
MW377.40 g/mol
LogP2.02
Rot. Bonds5

About methyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate

methyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 15212777) has the molecular formula C18H23N3O6 and a molecular weight of 377.40 g/mol. Its IUPAC name is methyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate
PubChem CID15212777
Molecular FormulaC18H23N3O6
Molecular Weight377.40 g/mol
Exact Mass377.16
IUPAC Namemethyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate
SMILESCOC(=O)[C@@]1(NC(=O)OCc2ccccc2)N=NC[C@H]1[C@H]1COC(C)(C)O1
InChIInChI=1S/C18H23N3O6/c1-17(2)26-11-14(27-17)13-9-19-21-18(13,15(22)24-3)20-16(23)25-10-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,20,23)/t13-,14+,18-/m0/s1
InChIKeySZTIRTQKESYPEF-IYOUNJFTSA-N
XLogP2.02
TPSA107.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of methyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate (CID 15212777) is methyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for methyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for methyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate is COC(=O)[C@@]1(NC(=O)OCc2ccccc2)N=NC[C@H]1[C@H]1COC(C)(C)O1.
What is the InChIKey of methyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is SZTIRTQKESYPEF-IYOUNJFTSA-N. The full InChI is InChI=1S/C18H23N3O6/c1-17(2)26-11-14(27-17)13-9-19-21-18(13,15(22)24-3)20-16(23)25-10-12-7-5-4-6-8-12/h4-8,13-14H,9-11H2,1-3H3,(H,20,23)/t13-,14+,18-/m0/s1.
What are the key properties of methyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate?
methyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 377.40 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-(phenylmethoxycarbonylamino)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 15212777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).