[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate

C21H30N6O5 — CID 154616440

IUPAC[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CCOC4)C3)[nH]n2)n(C)n1
InChIInChI=1S/C21H30N6O5/c1-21(6-7-31-12-21)23-20(29)32-15-5-4-13(8-15)16-10-18(25-24-16)22-19(28)17-9-14(11-30-3)26-27(17)2/h9-10,13,15H,4-8,11-12H2,1-3H3,(H,23,29)(H2,22,24,25,28)/t13-,15+,21?/m0/s1
InChIKeyONSYXNYGXMXRNX-YTTLREONSA-N
MW446.51 g/mol
LogP2.08
Rot. Bonds7

About [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate

[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate (PubChem CID 154616440) has the molecular formula C21H30N6O5 and a molecular weight of 446.51 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate
PubChem CID154616440
Molecular FormulaC21H30N6O5
Molecular Weight446.51 g/mol
Exact Mass446.23
IUPAC Name[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CCOC4)C3)[nH]n2)n(C)n1
InChIInChI=1S/C21H30N6O5/c1-21(6-7-31-12-21)23-20(29)32-15-5-4-13(8-15)16-10-18(25-24-16)22-19(28)17-9-14(11-30-3)26-27(17)2/h9-10,13,15H,4-8,11-12H2,1-3H3,(H,23,29)(H2,22,24,25,28)/t13-,15+,21?/m0/s1
InChIKeyONSYXNYGXMXRNX-YTTLREONSA-N
XLogP2.08
TPSA132.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.51
LogP ≤ 52.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate (CID 154616440) is [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate is COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)NC4(C)CCOC4)C3)[nH]n2)n(C)n1.
What is the InChIKey of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate?
The InChIKey is ONSYXNYGXMXRNX-YTTLREONSA-N. The full InChI is InChI=1S/C21H30N6O5/c1-21(6-7-31-12-21)23-20(29)32-15-5-4-13(8-15)16-10-18(25-24-16)22-19(28)17-9-14(11-30-3)26-27(17)2/h9-10,13,15H,4-8,11-12H2,1-3H3,(H,23,29)(H2,22,24,25,28)/t13-,15+,21?/m0/s1.
What are the key properties of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate?
[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate has a molecular weight of 446.51 g/mol, XLogP of 2.08, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-(3-methyloxolan-3-yl)carbamate is sourced from PubChem (CID 154616440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).