[(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate

C19H28N6O5 — CID 170161332

IUPAC[(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate
SMILESCOCc1cc(N(C=O)c2cc([C@@H]3C[C@H](OC(=O)NC(C)(C)C)CO3)[nH]n2)n(C)n1
InChIInChI=1S/C19H28N6O5/c1-19(2,3)20-18(27)30-13-7-15(29-10-13)14-8-16(22-21-14)25(11-26)17-6-12(9-28-5)23-24(17)4/h6,8,11,13,15H,7,9-10H2,1-5H3,(H,20,27)(H,21,22)/t13-,15-/m0/s1
InChIKeyMIOLJAVVMDXSJW-ZFWWWQNUSA-N
MW420.47 g/mol
LogP1.94
Rot. Bonds7

About [(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate

[(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate (PubChem CID 170161332) has the molecular formula C19H28N6O5 and a molecular weight of 420.47 g/mol. Its IUPAC name is [(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate
PubChem CID170161332
Molecular FormulaC19H28N6O5
Molecular Weight420.47 g/mol
Exact Mass420.21
IUPAC Name[(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate
SMILESCOCc1cc(N(C=O)c2cc([C@@H]3C[C@H](OC(=O)NC(C)(C)C)CO3)[nH]n2)n(C)n1
InChIInChI=1S/C19H28N6O5/c1-19(2,3)20-18(27)30-13-7-15(29-10-13)14-8-16(22-21-14)25(11-26)17-6-12(9-28-5)23-24(17)4/h6,8,11,13,15H,7,9-10H2,1-5H3,(H,20,27)(H,21,22)/t13-,15-/m0/s1
InChIKeyMIOLJAVVMDXSJW-ZFWWWQNUSA-N
XLogP1.94
TPSA123.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate?
The IUPAC name of [(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate (CID 170161332) is [(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate is COCc1cc(N(C=O)c2cc([C@@H]3C[C@H](OC(=O)NC(C)(C)C)CO3)[nH]n2)n(C)n1.
What is the InChIKey of [(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate?
The InChIKey is MIOLJAVVMDXSJW-ZFWWWQNUSA-N. The full InChI is InChI=1S/C19H28N6O5/c1-19(2,3)20-18(27)30-13-7-15(29-10-13)14-8-16(22-21-14)25(11-26)17-6-12(9-28-5)23-24(17)4/h6,8,11,13,15H,7,9-10H2,1-5H3,(H,20,27)(H,21,22)/t13-,15-/m0/s1.
What are the key properties of [(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate?
[(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate has a molecular weight of 420.47 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5S)-5-[3-[formyl-[3-(methoxymethyl)-1-methylpyrazol-5-yl]amino]-1H-pyrazol-5-yl]oxolan-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 170161332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).