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

C21H30N6O4 — CID 155040874

IUPAC[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(1R)-1-cyclopropylethyl]carbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N[C@H](C)C4CC4)C3)[nH]n2)n(C)n1
InChIInChI=1S/C21H30N6O4/c1-12(13-4-5-13)22-21(29)31-16-7-6-14(8-16)17-10-19(25-24-17)23-20(28)18-9-15(11-30-3)26-27(18)2/h9-10,12-14,16H,4-8,11H2,1-3H3,(H,22,29)(H2,23,24,25,28)/t12-,14+,16-/m1/s1
InChIKeyBCXXELIHFYMMCL-IVMMDQJWSA-N
MW430.51 g/mol
LogP2.70
Rot. Bonds8

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

[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(1R)-1-cyclopropylethyl]carbamate (PubChem CID 155040874) has the molecular formula C21H30N6O4 and a molecular weight of 430.51 g/mol. Its IUPAC name is [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(1R)-1-cyclopropylethyl]carbamate.

Molecular Properties

Compound Name[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(1R)-1-cyclopropylethyl]carbamate
PubChem CID155040874
Molecular FormulaC21H30N6O4
Molecular Weight430.51 g/mol
Exact Mass430.23
IUPAC Name[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(1R)-1-cyclopropylethyl]carbamate
SMILESCOCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N[C@H](C)C4CC4)C3)[nH]n2)n(C)n1
InChIInChI=1S/C21H30N6O4/c1-12(13-4-5-13)22-21(29)31-16-7-6-14(8-16)17-10-19(25-24-17)23-20(28)18-9-15(11-30-3)26-27(18)2/h9-10,12-14,16H,4-8,11H2,1-3H3,(H,22,29)(H2,23,24,25,28)/t12-,14+,16-/m1/s1
InChIKeyBCXXELIHFYMMCL-IVMMDQJWSA-N
XLogP2.70
TPSA123.16 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.51
LogP ≤ 52.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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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-[(1R)-1-cyclopropylethyl]carbamate?
The IUPAC name of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(1R)-1-cyclopropylethyl]carbamate (CID 155040874) is [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(1R)-1-cyclopropylethyl]carbamate.
What is the SMILES notation for [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(1R)-1-cyclopropylethyl]carbamate?
The canonical SMILES for [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(1R)-1-cyclopropylethyl]carbamate is COCc1cc(C(=O)Nc2cc([C@H]3CC[C@@H](OC(=O)N[C@H](C)C4CC4)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-[(1R)-1-cyclopropylethyl]carbamate?
The InChIKey is BCXXELIHFYMMCL-IVMMDQJWSA-N. The full InChI is InChI=1S/C21H30N6O4/c1-12(13-4-5-13)22-21(29)31-16-7-6-14(8-16)17-10-19(25-24-17)23-20(28)18-9-15(11-30-3)26-27(18)2/h9-10,12-14,16H,4-8,11H2,1-3H3,(H,22,29)(H2,23,24,25,28)/t12-,14+,16-/m1/s1.
What are the key properties of [(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(1R)-1-cyclopropylethyl]carbamate?
[(1R,3S)-3-[3-[[3-(methoxymethyl)-1-methylpyrazole-5-carbonyl]amino]-1H-pyrazol-5-yl]cyclopentyl] N-[(1R)-1-cyclopropylethyl]carbamate has a molecular weight of 430.51 g/mol, XLogP of 2.70, 8 rotatable bonds, 3 hydrogen bond donors, and 7 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-[(1R)-1-cyclopropylethyl]carbamate is sourced from PubChem (CID 155040874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).