trans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

C20H34N4O2 — CID 50976826

IUPACtrans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
SMILESCCNC(=O)[C@H]1CC[C@@](C)(C(=O)NCc2cc(C(C)(C)C)n[nH]2)C1(C)C
InChIInChI=1S/C20H34N4O2/c1-8-21-16(25)14-9-10-20(7,19(14,5)6)17(26)22-12-13-11-15(24-23-13)18(2,3)4/h11,14H,8-10,12H2,1-7H3,(H,21,25)(H,22,26)(H,23,24)/t14-,20+/m1/s1
InChIKeyCDKZXNHFCRYUEK-VLIAUNLRSA-N
MW362.52 g/mol
LogP2.90
Rot. Bonds5

About trans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide

trans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide (PubChem CID 50976826) has the molecular formula C20H34N4O2 and a molecular weight of 362.52 g/mol. Its IUPAC name is trans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide.

Molecular Properties

Compound Nametrans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
PubChem CID50976826
Molecular FormulaC20H34N4O2
Molecular Weight362.52 g/mol
Exact Mass362.27
IUPAC Nametrans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide
SMILESCCNC(=O)[C@H]1CC[C@@](C)(C(=O)NCc2cc(C(C)(C)C)n[nH]2)C1(C)C
InChIInChI=1S/C20H34N4O2/c1-8-21-16(25)14-9-10-20(7,19(14,5)6)17(26)22-12-13-11-15(24-23-13)18(2,3)4/h11,14H,8-10,12H2,1-7H3,(H,21,25)(H,22,26)(H,23,24)/t14-,20+/m1/s1
InChIKeyCDKZXNHFCRYUEK-VLIAUNLRSA-N
XLogP2.90
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.52
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of trans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide?
The IUPAC name of trans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide (CID 50976826) is trans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide.
What is the SMILES notation for trans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide?
The canonical SMILES for trans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide is CCNC(=O)[C@H]1CC[C@@](C)(C(=O)NCc2cc(C(C)(C)C)n[nH]2)C1(C)C.
What is the InChIKey of trans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide?
The InChIKey is CDKZXNHFCRYUEK-VLIAUNLRSA-N. The full InChI is InChI=1S/C20H34N4O2/c1-8-21-16(25)14-9-10-20(7,19(14,5)6)17(26)22-12-13-11-15(24-23-13)18(2,3)4/h11,14H,8-10,12H2,1-7H3,(H,21,25)(H,22,26)(H,23,24)/t14-,20+/m1/s1.
What are the key properties of trans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide?
trans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide has a molecular weight of 362.52 g/mol, XLogP of 2.90, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3S)-1-N-[(3-tert-butyl-1H-pyrazol-5-yl)methyl]-3-N-ethyl-1,2,2-trimethylcyclopentane-1,3-dicarboxamide is sourced from PubChem (CID 50976826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).